3-hydroxy-1-(2-morpholinoethyl)-5-(3-nitrophenyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one , CAS No.378762-40-4

CAS: 378762-40-4 Cat. No.: H946111 Molecular Weight: 443.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCN2C(C(=C(C2=O)O)C(=O)C3=CC=CS3)C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• InChIKey: TXUUJIWSPQTMGH-UHFFFAOYSA-N
• INCHI: 1S/C21H21N3O6S/c25-19(16-5-2-12-31-16)17-18(14-3-1-4-15(13-14)24(28)29)23(21(27)20(17)26)7-6-22-8-10-30-11-9-22/h1-5,12-13,18,26H,6-11H2
• Molecular Weight: 443.500

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: Nitrobenzenes Pyrroline carboxylic acids and derivatives Aryl ketones Nitroaromatic compounds Morpholines Vinylogous acids Thiophenes Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Enols Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrroline - Nitrobenzene - Nitroaromatic compound - Pyrroline carboxylic acid or derivatives - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxazinane - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Pyrrole - Vinylogous acid - C-nitro compound - Lactam - Organic nitro compound - Tertiary aliphatic amine - Ketone - Carboxamide group - Tertiary amine - Amino acid or derivatives - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Enol - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Organic zwitterion - 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: 443.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 443.115 Da
• Monoisotopic Mass: 443.115 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 748.000
• 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