Benzothiepins

Dosulepin

Cas Number: 113-53-1 EC Number: 200-659-6

Formula: C₁₉H₂₁NS Molecular Weight: 295.44

IUPAC Name: (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

SMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31

InChIKey: PHTUQLWOUWZIMZ-BOPFTXTBSA-N

InChI: InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

Synonyms: Dosulepin | 3-(6H-Dibenzo(b,e)thiepin-11-yliden)-N,N-dimethylpropylamin | 11-(3-Dimethylaminopropylidene)-6,11-dihydr...

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Maralixibat chloride

Grade & Purity:

≥99%

Cas Number: 228113-66-4 Compound CID: 9831642

Formula: C₄₀H₅₆ClN₃O₄S Molecular Weight: 710.41

IUPAC Name: (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-show more

SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]

InChIKey: POMVPJBWDDJCMP-RUKDTIIFSA-M

InChI: InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-4show more

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Tiopinac

Grade & Purity:

≥99%

Cas Number: 61220-69-7 Compound CID: 43585

Formula: C₁₆H₁₂O₃S Molecular Weight: 284.33

IUPAC Name: 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetic acid

SMILES: C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)O

InChIKey: KLIVRBFRQSOGQI-UHFFFAOYSA-N

InChI: InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)

Synonyms: 2-{2-oxo-9-thiatricyclo[9.4.0.0?,?]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}acetic acid | CS-6753 | DTXSID80210140 | T...

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norzotepine

Grade & Purity:

Moligand™

Cas Number: 78846-91-0 Compound CID: 10041551

IUPAC Name: 2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N-methylethanamine

SMILES: CNCCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2

InChIKey: OVVBIIBBRZVPAL-UHFFFAOYSA-N

InChI: InChI=1S/C17H16ClNOS/c1-19-8-9-20-15-10-12-4-2-3-5-16(12)21-17-7-6-13(18)11-14(15)17/h2-7,10-11,19H,8-9H2,1H3

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methiothepin

Grade & Purity:

Moligand™

Cas Number: 20229-30-5 Compound CID: 4106

IUPAC Name: 1-methyl-4-(8-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

SMILES: CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C

InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N

InChI: InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3

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SC-435

Grade & Purity:

Moligand™

Cas Number: 289037-66-7 Compound CID: 73755225

IUPAC Name: (4R,5R)-5-[4-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC

InChIKey: PHAUFFBQHZENJE-VSJLXWSYSA-N

InChI: InChI=1S/C36H55N2O6S/c1-5-7-15-36(16-8-6-2)27-45(40,41)33-26-32(43-4)31(42-3)25-30(33)34(35(36)39)28-11-13-29(14-12-28)44-24-10-9-20-38-21-17-37(18-22show more

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Baloxavir

Grade & Purity:

10mM in DMSO

Cas Number: 1985605-59-1(DMSO)

Formula: C₂₄H₁₉F₂N₃O₄S Molecular Weight: 483.49

IUPAC Name: (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dionshow more

SMILES: C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O

InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N

InChI: InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,show more

Synonyms: AC-31577 | (12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,E]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1...

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Baloxavir

Grade & Purity:

≥98%

Cas Number: 1985605-59-1

Formula: C₂₄H₁₉F₂N₃O₄S Molecular Weight: 483.49

IUPAC Name: (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dionshow more

SMILES: C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O

InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N

InChI: InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,show more

Synonyms: AC-31577 | (12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,E]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1...

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8-Chlorodibenzo[b,f]thiepin-10(11H)-one

Grade & Purity:

≥95%

Cas Number: 1469-28-9

Formula: C₁₄H₉ClOS Molecular Weight: 260.74

IUPAC Name: 3-chloro-6H-benzo[b][1]benzothiepin-5-one

SMILES: C1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl

InChIKey: RFEQOXYRLRIDPF-UHFFFAOYSA-N

InChI: InChI=1S/C14H9ClOS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8H,7H2

Synonyms: EN300-7353427 | 8-chloro-10,11-dihydro-5H-dibenzo[b,f]thiepin-10-one | 3-chloro-6H-benzo[b][1]benzothiepin-5-one | BA...

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Zaltoprofen

Grade & Purity:

≥99%

Cas Number: 89482-00-8 Compound CID: 5720

Formula: C₁₇H₁₄O₃S Molecular Weight: 298.36

IUPAC Name: 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

SMILES: CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O

InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N

InChI: InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

Synonyms: zaltoprofen|74711-43-6|2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid|89482-00-8|Soleton|CN-100|Soret...

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Methiothepin mesylate salt

Grade & Purity:

≥98%

Cas Number: 74611-28-2

Formula: C20H24N2S2•(CH4O3S) Molecular Weight: 356.559611

IUPAC Name: methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

SMILES: CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O

InChIKey: CZMDZGZYKOGLJY-UHFFFAOYSA-N

InChI: InChI=1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4show more

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Dothiepin hydrochloride

Grade & Purity:

≥95%

Cas Number: 897-15-4 EC Number: 212-978-8

Formula: C₁₉H₂₁NS•HCl Molecular Weight: 331.90

IUPAC Name: (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

SMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl

InChIKey: XUPZAARQDNSRJB-SJDTYFKWSA-N

InChI: InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;

Synonyms: CHEBI:36805 | Dothiepin hydrochloride | 11-[3-(Dimethylamino)propylidene]-6,e]thiepine hydrochloride | 1-Propanamine,...

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Benzothiepins

Description:

Ancestors: