N-[2-Carbamoyl-5-(4-chloro-phenyl)-thiophen-3-yl]-succinamic acid , CAS No.676995-91-8

CAS: 676995-91-8 Cat. No.: N949163 Molecular Weight: 352.79 PubChem CID: 2808255

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=C(S2)C(=O)N)NC(=O)CCC(=O)O)Cl
• IUPAC Name: 4-[[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino]-4-oxobutanoic acid
• InChIKey: AKEGBXSYBBSAOX-UHFFFAOYSA-N
• INCHI: 1S/C15H13ClN2O4S/c16-9-3-1-8(2-4-9)11-7-10(14(23-11)15(17)22)18-12(19)5-6-13(20)21/h1-4,7H,5-6H2,(H2,17,22)(H,18,19)(H,20,21)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=C(S2)C(=O)N)NC(=O)CCC(=O)O)Cl
• PubChem CID: 2808255
• Molecular Weight: 352.79

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 carboxamides
• Alternative Parents: 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides N-arylamides Chlorobenzenes Aryl chlorides Fatty amides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Thiophene carboxamide - 2,3,5-trisubstituted thiophene - N-arylamide - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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: 352.800 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 352.028 Da
• Monoisotopic Mass: 352.028 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 468.000
• 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