2-(2-Chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide , CAS No.298193-32-5

CAS: 298193-32-5 Cat. No.: C668447 Molecular Weight: 334.8 PubChem CID: 723141

Synonyms

2-(2-chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide | AURORA 3432 | CBMicro_048310 | dF508act-02 | Cambridge id 5367707 | Oprea1_211305 | Oprea1_265080 | VPJJUDAXEIWYQR-UHFFFAOYSA-N | DTXSID001140667 | BDBM50185114 | STL282684 | 2-[(2-

Storage

Room temperature

Specifications

Synonyms

2-(2-chlorobenzamido)-4, 5, 6, 7-tetrahydrobenzo[b]thiophene-3-carboxamide | AURORA 3432 | CBMicro_048310 | dF508act-02 | Cambridge id 5367707 | Oprea1_211305 | Oprea1_265080 | VPJJUDAXEIWYQR-UHFFFAOYSA-N | DTXSID001140667 | BDBM50185114 | STL282684 | 2-[(2-

Storage

Room temperature

Product Properties

• ALogP: 4.1

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3Cl)C(=O)N
• IUPAC Name: 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• InChIKey: VPJJUDAXEIWYQR-UHFFFAOYSA-N
• INCHI: 1S/C16H15ClN2O2S/c17-11-7-3-1-5-9(11)15(21)19-16-13(14(18)20)10-6-2-4-8-12(10)22-16/h1,3,5,7H,2,4,6,8H2,(H2,18,20)(H,19,21)
• Isomeric SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3Cl)C(=O)N
• PubChem CID: 723141
• Molecular Weight: 334.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Thiophene carboxamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Thiophene - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• External Descriptors: Not available

Data sources

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)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (1 Activities)

Discover Target: CFTR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 334.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 334.054 Da
• Monoisotopic Mass: 334.054 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 448.000
• 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