3-chloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-benzothiophene-2-carboxamide , CAS No.330202-09-0

CAS: 330202-09-0 Cat. No.: C965382 Molecular Weight: 370.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl
• IUPAC Name: 3-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-benzothiophene-2-carboxamide
• InChIKey: IMBJCSQPBMTVIL-UHFFFAOYSA-N
• INCHI: 1S/C18H11ClN2O3S/c1-21-17(23)10-7-6-9(8-12(10)18(21)24)20-16(22)15-14(19)11-4-2-3-5-13(11)25-15/h2-8H,1H3,(H,20,22)
• Molecular Weight: 370.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: 1-benzothiophenes Isoindoles Thiophene carboxamides 2-heteroaryl carboxamides Aryl chlorides Benzenoids N-substituted carboxylic acid imides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Benzothiophene - Isoindole - 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Benzenoid - Aryl halide - Aryl chloride - Carboxylic acid imide, n-substituted - Heteroaromatic compound - Carboxylic acid imide - Vinylogous halide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 370.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 370.018 Da
• Monoisotopic Mass: 370.018 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 601.000
• 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