Ethyl 2-[3-cyano-6-oxo-4-(3-phenoxyphenyl)-2-1,4,5-trihydropyridylthio]acetate , CAS No.330557-77-2

CAS: 330557-77-2 Cat. No.: E938392 Molecular Weight: 408.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=C(C(CC(=O)N1)C2=CC(=CC=C2)OC3=CC=CC=C3)C#N
• IUPAC Name: ethyl 2-[[5-cyano-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
• InChIKey: PIRIDQKQGVEKNU-UHFFFAOYSA-N
• INCHI: 1S/C22H20N2O4S/c1-2-27-21(26)14-29-22-19(13-23)18(12-20(25)24-22)15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h3-11,18H,2,12,14H2,1H3,(H,24,25)
• Molecular Weight: 408.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Tetrahydropyridines Secondary carboxylic acid amides Lactams Ketene acetals Carboxylic acid esters Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Tetrahydropyridine - Hydropyridine - Carboxamide group - Carboxylic acid ester - Ketene acetal or derivatives - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 408.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 408.114 Da
• Monoisotopic Mass: 408.114 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 678.000
• 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