3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-(3-thienyl)propanoic acid , CAS No.478249-84-2

CAS: 478249-84-2 Cat. No.: O1022412 Molecular Weight: 287.34 PubChem CID: 3827250

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(=O)N1C(CC(=O)O)C3=CSC=C3
• IUPAC Name: 3-(3-oxo-1H-isoindol-2-yl)-3-thiophen-3-ylpropanoic acid
• InChIKey: XZFCONXROBVTJR-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO3S/c17-14(18)7-13(11-5-6-20-9-11)16-8-10-3-1-2-4-12(10)15(16)19/h1-6,9,13H,7-8H2,(H,17,18)
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)N1C(CC(=O)O)C3=CSC=C3
• PubChem CID: 3827250
• Molecular Weight: 287.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Benzenoids Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Benzenoid - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Lactam - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 287.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 287.062 Da
• Monoisotopic Mass: 287.062 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 401.000
• 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