N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-1-benzothiophene-2-carboxamide , CAS No.331979-85-2

CAS: 331979-85-2 Cat. No.: N938604 Molecular Weight: 390.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl)C(=O)N
• IUPAC Name: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-1-benzothiophene-2-carboxamide
• InChIKey: IIQGXLWYYRBGOS-UHFFFAOYSA-N
• INCHI: 1S/C18H15ClN2O2S2/c19-14-10-6-2-4-8-12(10)24-15(14)17(23)21-18-13(16(20)22)9-5-1-3-7-11(9)25-18/h2,4,6,8H,1,3,5,7H2,(H2,20,22)(H,21,23)
• Molecular Weight: 390.900

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 carboxamides 2-heteroaryl carboxamides Benzenoids Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Thiophene - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

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

Chemical and Physical Properties

• Molecular Weight: 390.900 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 390.026 Da
• Monoisotopic Mass: 390.026 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 549.000
• 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