N-{2-cyano-5-[(cyanomethyl)sulfanyl]-4-phenyl-3-thienyl}benzenecarboxamide , CAS No.860609-92-3

CAS: 860609-92-3 Cat. No.: N945978 Molecular Weight: 375.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(SC(=C2NC(=O)C3=CC=CC=C3)C#N)SCC#N
• IUPAC Name: N-[2-cyano-5-(cyanomethylsulfanyl)-4-phenylthiophen-3-yl]benzamide
• InChIKey: JOCODXTYJXXHSR-UHFFFAOYSA-N
• INCHI: 1S/C20H13N3OS2/c21-11-12-25-20-17(14-7-3-1-4-8-14)18(16(13-22)26-20)23-19(24)15-9-5-2-6-10-15/h1-10H,12H2,(H,23,24)
• Molecular Weight: 375.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Alkylarylthioethers Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Aryl thioether - Benzoyl - Alkylarylthioether - Thiophene - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a 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

Chemical and Physical Properties

• Molecular Weight: 375.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 375.05 Da
• Monoisotopic Mass: 375.05 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 580.000
• 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