Ethyl 2-benzamido-4,5-dimethylthiophene-3-carboxylate - ≥98% , CAS No.52535-68-9

CAS: 52535-68-9 Cat. No.: E1015687 Peso molecular: 303.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=CC=C2
• IUPAC Name: ethyl 2-benzamido-4,5-dimethylthiophene-3-carboxylate
• InChIKey: MOKIAAUVWBHHKQ-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO3S/c1-4-20-16(19)13-10(2)11(3)21-15(13)17-14(18)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,18)
• Peso molecular: 303.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Thiophene carboxylic acids and derivatives Benzoyl derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Thiophene carboxylic acid or derivatives - Thiophene - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 303.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 303.093 Da
• Monoisotopic Mass: 303.093 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 382.000
• 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