5-Acetylthiophene-2-carboxamide - ≥95% , CAS No.68257-89-6

CAS: 68257-89-6 Cat. No.: A1348410 EC Number: 614-390-0 PubChem CID: 18938025

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=C(S1)C(=O)N
• IUPAC Name: 5-acetylthiophene-2-carboxamide
• InChIKey: JFVJHFSCKAFLGD-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2S/c1-4(9)5-2-3-6(11-5)7(8)10/h2-3H,1H3,(H2,8,10)
• Isomeric SMILES: CC(=O)C1=CC=C(S1)C(=O)N
• Alternate CAS: 68257-89-6
• PubChem CID: 18938025

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: Aryl alkyl ketones 2-heteroaryl carboxamides 2,5-disubstituted thiophenes Heteroaromatic compounds Primary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Aryl alkyl ketone - Aryl ketone - Thiophene carboxamide - 2,5-disubstituted thiophene - Heteroaromatic compound - Carboxamide group - Ketone - Primary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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: 169.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 169.02 Da
• Monoisotopic Mass: 169.02 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• 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