3-hydroxy-1-(2-morpholinoethyl)-4-(thiophene-2-carbonyl)-5-(p-tolyl)-1H-pyrrol-2(5H)-one , CAS No.381681-05-6

CAS: 381681-05-6 Cat. No.: H949222 Molecular Weight: 412.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)C4=CC=CS4
• IUPAC Name: 4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• InChIKey: IZEMRLXYHDQAKF-UHFFFAOYSA-N
• INCHI: 1S/C22H24N2O4S/c1-15-4-6-16(7-5-15)19-18(20(25)17-3-2-14-29-17)21(26)22(27)24(19)9-8-23-10-12-28-13-11-23/h2-7,14,19,26H,8-13H2,1H3
• Molecular Weight: 412.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Pyrroline carboxylic acids and derivatives Aryl ketones Toluenes Morpholines Vinylogous acids Thiophenes Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Enols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrroline - Pyrroline carboxylic acid or derivatives - Aryl ketone - Toluene - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Vinylogous acid - Tertiary aliphatic amine - Carboxamide group - Ketone - Lactam - Tertiary amine - Amino acid or derivatives - Oxacycle - Ether - Enol - Dialkyl ether - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 412.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 412.146 Da
• Monoisotopic Mass: 412.146 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 653.000
• 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