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Ethyl 3-amino-4-chlorobenzo[b]thiophene-2-carboxylate - ≥97%, high purity , CAS No.67189-92-8

COA

Grade & Purity:

≥97%

Cas Number: 67189-92-8
Molecular Weight: 255.72
PubChem CID: 729276

In stock

Item Number

E698849

Grouped product items
SKU	Size	Availability	Price
E698849-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$45.90
E698849-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$176.90
E698849-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$766.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiophenes
    - Subclass 1-benzothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	Thiophene carboxylic acids and derivatives Benzenoids Aryl chlorides Aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - Thiophene carboxylic acid or derivatives - Aminothiophene - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	ethyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate
INCHI	InChI=1S/C11H10ClNO2S/c1-2-15-11(14)10-9(13)8-6(12)4-3-5-7(8)16-10/h3-5H,2,13H2,1H3
InChIKey	YGLSXTDCHUONFR-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(C2=C(S1)C=CC=C2Cl)N
Isomeric SMILES	CCOC(=O)C1=C(C2=C(S1)C=CC=C2Cl)N
PubChem CID	729276
Molecular Weight	255.72

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	255.720 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	255.012 Da
Monoisotopic Mass	255.012 Da
Topological Polar Surface Area	80.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	277.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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