Ethyl 2-(acetylamino)-4,5-dimethylthiophene-3-carboxylate , CAS No.13267-52-2

CAS: 13267-52-2 Cat. No.: E1067167 PubChem CID: 539844

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C
• IUPAC Name: ethyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
• InChIKey: ANBPVZZUAZWQHR-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO3S/c1-5-15-11(14)9-6(2)7(3)16-10(9)12-8(4)13/h5H2,1-4H3,(H,12,13)
• Isómeros SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C
• PubChem CID: 539844

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Thiophene carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Thiophene carboxylic acid or derivatives - Thiophene - Vinylogous amide - Acetamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an 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

Propiedades químicas y físicas

• Peso molecular: 241.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 241.077 Da
• Monoisotopic Mass: 241.077 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 282.000
• 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