2,4-Dichloro-N-(tetrahydro-2-oxo-3-thienyl)benzamide , CAS No.321521-86-2

CAS: 321521-86-2 Cat. No.: D1000605 Peso molecular: 290.17 PubChem CID: 599545

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CSC(=O)C1NC(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 2,4-dichloro-N-(2-oxothiolan-3-yl)benzamide
• InChIKey: GCXCLLQBIWPNHC-UHFFFAOYSA-N
• INCHI: 1S/C11H9Cl2NO2S/c12-6-1-2-7(8(13)5-6)10(15)14-9-3-4-17-11(9)16/h1-2,5,9H,3-4H2,(H,14,15)
• Isómeros SMILES: C1CSC(=O)C1NC(=O)C2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 599545
• Peso molecular: 290.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Dichlorobenzenes Aryl chlorides Vinylogous halides Thiolanes Carbothioic S-lactones Thiolactones Thioesters Secondary carboxylic acid amides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 1,3-dichlorobenzene - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiolane - Carbothioic s-lactone - Vinylogous halide - Carboxamide group - Thiolactone - Thiocarboxylic acid ester - Secondary carboxylic acid amide - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 290.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 288.973 Da
• Monoisotopic Mass: 288.973 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 327.000
• 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