Propan-2-yl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate , CAS No.350997-00-1

CAS: 350997-00-1 Cat. No.: P1045387 PubChem CID: 998145

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=C1C(=O)OC(C)C)N)C(=O)NC2=CC=C(C=C2)Cl
• IUPAC Name: propan-2-yl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• InChIKey: XLLJMJZQFUEENC-UHFFFAOYSA-N
• INCHI: 1S/C16H17ClN2O3S/c1-8(2)22-16(21)12-9(3)13(23-14(12)18)15(20)19-11-6-4-10(17)5-7-11/h4-8H,18H2,1-3H3,(H,19,20)
• Isomeric SMILES: CC1=C(SC(=C1C(=O)OC(C)C)N)C(=O)NC2=CC=C(C=C2)Cl
• Alternate CAS: 350997-00-1
• PubChem CID: 998145

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxamides 2-heteroaryl carboxamides Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Primary amines Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 3,4,5-trisubstituted-2-aminothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 2-aminothiophene - Heteroaromatic compound - Thiophene - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = 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: 352.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 352.065 Da
• Monoisotopic Mass: 352.065 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 441.000
• 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