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5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0²⁷]trideca-1(9),2(7)-dien-3-one - 97%, high purity , CAS No.374908-40-4

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5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0²⁷]trideca-1(9),2(7)-dien-3-one - 97%, high purity , CAS No.374908-40-4

COA

Grade & Purity:

≥97%

Cas Number: 374908-40-4
Molecular Weight: 315.39
PubChem CID: 3400900

In stock

Item Number

M638235

Grouped product items
SKU	Size	Availability	Price	Qty
M638235-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$691.90

Basic Description

Synonyms	GNF-Pf-3656 \| 374908-40-4 \| 2-(4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one \| 5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0(2)]trideca-1(9),2(7)-dien-3-one \| Oprea1_693453 \| CHEMBL60
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thiophenes
    - Subclass Aminothiophenes
      - Level5 2-aminothiophenes
        Level6 3,4,5-trisubstituted-2-aminothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiophenes
Subclass	Aminothiophenes
Intermediate Tree Nodes	2-aminothiophenes
Direct Parent	3,4,5-trisubstituted-2-aminothiophenes
Alternative Parents	Secondary alkylarylamines Phenoxides Aralkylamines Vinylogous amides Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organooxygen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3,4,5-trisubstituted-2-aminothiophene - Phenoxide - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary aliphatic amine - Secondary amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic zwitterion - Organic salt - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
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(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Plasmodium yoelii (6656 Activities)

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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	5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
INCHI	InChI=1S/C16H17N3O2S/c1-19-7-6-11-12(8-19)22-16-13(11)15(21)17-14(18-16)9-2-4-10(20)5-3-9/h2-5,14,18,20H,6-8H2,1H3,(H,17,21)
InChIKey	FHZCWARZDJGPHN-UHFFFAOYSA-N
Smiles	CN1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=CC=C(C=C4)O
Isomeric SMILES	CN1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=CC=C(C=C4)O
PubChem CID	3400900
Molecular Weight	315.39

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	315.400 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	315.104 Da
Monoisotopic Mass	315.104 Da
Topological Polar Surface Area	92.800 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	441.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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