4-(2,5-dioxo-1-pyrrolidinyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide , CAS No.361477-29-4

CAS: 361477-29-4 Cat. No.: D956625 Molecular Weight: 448.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C4=CC=C(C=C4)N5C(=O)CCC5=O
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• InChIKey: SWYRPMKZMBENEA-UHFFFAOYSA-N
• INCHI: 1S/C23H20N4O4S/c1-31-17-8-6-16(7-9-17)27-22(18-12-32-13-19(18)25-27)24-23(30)14-2-4-15(5-3-14)26-20(28)10-11-21(26)29/h2-9H,10-13H2,1H3,(H,24,30)
• Molecular Weight: 448.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrazoles Phenylpyrrolidines Benzamides Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers N-substituted carboxylic acid imides Pyrrolidine-2-ones Heteroaromatic compounds Dicarboximides Pyrroles Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Phenylpyrazole - 1-phenylpyrrolidine - Benzamide - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Azole - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Pyrazole - Pyrrole - Pyrrolidine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Thioether - Dialkylthioether - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 448.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 448.121 Da
• Monoisotopic Mass: 448.121 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 720.000
• 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