3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide , CAS No.162091-01-2

CAS: 162091-01-2 Cat. No.: C948306 Peso molecular: 319.78 PubChem CID: 898398

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC3=CC=C(C=C3)F)Cl
• IUPAC Name: 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
• InChIKey: RPQBAICVVAGZOD-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC3=CC=C(C=C3)F)Cl
• PubChem CID: 898398
• Peso molecular: 319.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 319.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 319.023 Da
• Monoisotopic Mass: 319.023 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 375.000
• 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