Ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate , CAS No.307513-31-1

CAS: 307513-31-1 Cat. No.: E975620 Molecular Weight: 383.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)C3=CC=CC=C3F
• IUPAC Name: ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• InChIKey: GMOJBIZXJWHPSR-UHFFFAOYSA-N
• INCHI: 1S/C21H18FNO3S/c1-3-26-21(25)18-16(14-10-8-13(2)9-11-14)12-27-20(18)23-19(24)15-6-4-5-7-17(15)22/h4-12H,3H2,1-2H3,(H,23,24)
• Molecular Weight: 383.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Thiophene carboxylic acids and derivatives Benzoyl derivatives Toluenes Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Thiophene - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the 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

Chemical and Physical Properties

• Molecular Weight: 383.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 383.099 Da
• Monoisotopic Mass: 383.099 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 524.000
• 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