N-(4-acetylphenyl)-5-[(phenylthio)methyl]-2-furancarboxamide , CAS No.868154-38-5

CAS: 868154-38-5 Cat. No.: N945909 Peso molecular: 351.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)CSC3=CC=CC=C3
• IUPAC Name: N-(4-acetylphenyl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
• InChIKey: NMONIVDHRRRWGP-UHFFFAOYSA-N
• INCHI: 1S/C20H17NO3S/c1-14(22)15-7-9-16(10-8-15)21-20(23)19-12-11-17(24-19)13-25-18-5-3-2-4-6-18/h2-12H,13H2,1H3,(H,21,23)
• Peso molecular: 351.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Alkyl-phenylketones Acetophenones Thiophenol ethers 2-heteroaryl carboxamides Aryl alkyl ketones Benzoyl derivatives Furoic acid and derivatives Alkylarylthioethers Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Alkyl-phenylketone - Acetophenone - Phenylketone - 2-heteroaryl carboxamide - Benzoyl - Thiophenol ether - Aryl ketone - Aryl alkyl ketone - Furoic acid or derivatives - Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Furan - Ketone - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 351.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 351.093 Da
• Monoisotopic Mass: 351.093 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 456.000
• 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