N-{4-[(4-amino-5-benzoyl-3-cyano-2-thienyl)oxy]phenyl}acetamide , CAS No.478248-35-0

CAS: 478248-35-0 Cat. No.: N940332 Molecular Weight: 377.42 PubChem CID: 1489051

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)OC2=C(C(=C(S2)C(=O)C3=CC=CC=C3)N)C#N
• IUPAC Name: N-[4-(4-amino-5-benzoyl-3-cyanothiophen-2-yl)oxyphenyl]acetamide
• InChIKey: FKFVNEMKVJISPX-UHFFFAOYSA-N
• INCHI: 1S/C20H15N3O3S/c1-12(24)23-14-7-9-15(10-8-14)26-20-16(11-21)17(22)19(27-20)18(25)13-5-3-2-4-6-13/h2-10H,22H2,1H3,(H,23,24)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)OC2=C(C(=C(S2)C(=O)C3=CC=CC=C3)N)C#N
• PubChem CID: 1489051
• Molecular Weight: 377.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Diarylethers Acetanilides N-acetylarylamines Benzoyl derivatives Thiophene carboxylic acids and derivatives Phenol ethers Phenoxy compounds Aminothiophenes Heteroaromatic compounds Vinylogous amides Acetamides Secondary carboxylic acid amides Amino acids and derivatives Nitriles Organic oxides Hydrocarbon derivatives Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Diaryl ether - Acetanilide - N-acetylarylamine - Anilide - Phenol ether - Phenoxy compound - Thiophene carboxylic acid or derivatives - Benzoyl - N-arylamide - Aminothiophene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Vinylogous amide - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 377.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 377.083 Da
• Monoisotopic Mass: 377.083 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 591.000
• 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