2-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid , CAS No.847239-94-5

CAS: 847239-94-5 Cat. No.: C946200 Molecular Weight: 352.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=C(S2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O)C#N
• IUPAC Name: 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
• InChIKey: QABAZYPYDHIBNA-UHFFFAOYSA-N
• INCHI: 1S/C18H12N2O4S/c19-8-13-10-3-1-2-4-14(10)25-17(13)20-15(21)11-6-5-9(18(23)24)7-12(11)16(20)22/h5-7H,1-4H2,(H,23,24)
• Molecular Weight: 352.400

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: Isoindoles N-substituted carboxylic acid imides Benzenoids Thiophenes Heteroaromatic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 352.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 352.052 Da
• Monoisotopic Mass: 352.052 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 671.000
• 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