5-Chloro-2-acetamidothiophene-3-carboxylic acid - ≥90% , CAS No.338777-32-5

CAS: 338777-32-5 Cat. No.: C1273685 Molecular Weight: 219.65 EC Number: 993-775-8 PubChem CID: 5127263

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(S1)Cl)C(=O)O
• IUPAC Name: 2-acetamido-5-chlorothiophene-3-carboxylic acid
• InChIKey: AMCUJOWTGMNALJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO3S/c1-3(10)9-6-4(7(11)12)2-5(8)13-6/h2H,1H3,(H,9,10)(H,11,12)
• Isomeric SMILES: CC(=O)NC1=C(C=C(S1)Cl)C(=O)O
• PubChem CID: 5127263
• Molecular Weight: 219.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Aryl chloride - Aryl halide - Heteroaromatic compound - Acetamide - Vinylogous amide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organochloride - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 219.650 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.976 Da
• Monoisotopic Mass: 218.976 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 236.000
• 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