dimethyl 2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate , CAS No.302577-40-8

CAS: 302577-40-8 Cat. No.: D949158 Molecular Weight: 393.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1CCC2=C1C(=C(S2)NC(=O)C3=CC=C(C=C3)Cl)C(=O)OC
• IUPAC Name: dimethyl 2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• InChIKey: PDKKIQOYWUKGKQ-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClNO5S/c1-24-17(22)11-7-8-12-13(11)14(18(23)25-2)16(26-12)20-15(21)9-3-5-10(19)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,20,21)
• Molecular Weight: 393.800

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 4-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: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Thiophene carboxylic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Methyl esters Secondary carboxylic acid amides Organochlorides Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Methyl ester - Thiophene - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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: 393.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 393.044 Da
• Monoisotopic Mass: 393.044 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 566.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1