N-(4-acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide - ≥97% , CAS No.895933-27-4

CAS: 895933-27-4 Cat. No.: N1005713 Molecular Weight: 287.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1=C(SC=C1C(=O)NC2=CC=C(C=C2)C(=O)C)C
• IUPAC Name: N-(4-acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• InChIKey: SUKWXOCKHYWPTE-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO2S/c1-4-14-11(3)20-9-15(14)16(19)17-13-7-5-12(6-8-13)10(2)18/h5-9H,4H2,1-3H3,(H,17,19)
• Molecular Weight: 287.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Alkyl-phenylketones Acetophenones Thiophene carboxamides Benzoyl derivatives Aryl alkyl ketones Heteroaromatic compounds Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Alkyl-phenylketone - Acetophenone - Phenylketone - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aryl alkyl ketone - Aryl ketone - Heteroaromatic compound - Thiophene - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 287.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 287.098 Da
• Monoisotopic Mass: 287.098 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 363.000
• 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