N-{2-cyano-5-[(cyanomethyl)sulfanyl]-4-phenyl-3-thienyl}-4-fluorobenzenecarboxamide , CAS No.860609-93-4

CAS: 860609-93-4 Cat. No.: N994419 Peso molecular: 393.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=C(SC(=C2NC(=O)C3=CC=C(C=C3)F)C#N)SCC#N
• IUPAC Name: N-[2-cyano-5-(cyanomethylsulfanyl)-4-phenylthiophen-3-yl]-4-fluorobenzamide
• InChIKey: UJJUFSTZXKHSRU-UHFFFAOYSA-N
• INCHI: 1S/C20H12FN3OS2/c21-15-8-6-14(7-9-15)19(25)24-18-16(12-23)27-20(26-11-10-22)17(18)13-4-2-1-3-5-13/h1-9H,11H2,(H,24,25)
• Peso molecular: 393.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Alkylarylthioethers Aryl fluorides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Aryl thioether - Benzoyl - Fluorobenzene - Alkylarylthioether - Halobenzene - Aryl fluoride - Aryl halide - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Sulfenyl compound - Carbonitrile - Nitrile - Thioether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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

Propiedades químicas y físicas

• Peso molecular: 393.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 393.041 Da
• Monoisotopic Mass: 393.041 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 613.000
• 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