3-[(3-Phenoxybenzoyl)amino]-2-thiophenecarboxylic acid , CAS No.849333-95-5

CAS: 849333-95-5 Cat. No.: P1005197 Molecular Weight: 339.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)NC3=C(SC=C3)C(=O)O
• IUPAC Name: 3-[(3-phenoxybenzoyl)amino]thiophene-2-carboxylic acid
• InChIKey: ZGJBKTLOTKCFTO-UHFFFAOYSA-N
• INCHI: 1S/C18H13NO4S/c20-17(19-15-9-10-24-16(15)18(21)22)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-11H,(H,19,20)(H,21,22)
• Molecular Weight: 339.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzamides Thiophene carboxylic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 339.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 339.057 Da
• Monoisotopic Mass: 339.057 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 452.000
• 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