Ethyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate - ≥95% , CAS No.77261-21-3

CAS: 77261-21-3 Cat. No.: E1068912 Molecular Weight: 323.8 EC Number: 684-661-6 PubChem CID: 677989

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCl
• IUPAC Name: ethyl 2-[(2-chloroacetyl)amino]-4-phenylthiophene-3-carboxylate
• InChIKey: IWUYJPUGLVYKIK-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClNO3S/c1-2-20-15(19)13-11(10-6-4-3-5-7-10)9-21-14(13)17-12(18)8-16/h3-7,9H,2,8H2,1H3,(H,17,18)
• Isomeric SMILES: CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCl
• PubChem CID: 677989
• Molecular Weight: 323.8

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 carboxylic acids and derivatives
• Alternative Parents: N-arylamides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - N-arylamide - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Organopnictogen compound - Alkyl chloride - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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: 323.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 323.038 Da
• Monoisotopic Mass: 323.038 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 374.000
• 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