WY-47766 , CAS No.134217-27-9

CAS: 134217-27-9 Cat. No.: W941332 Formula: C₁₄H₁₃N₃O₂S Peso molecolare: 287.340

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Nomi e identificatori

Sorrisi canonici

COC1=CC=CC(=C1)CS(=O)C2=NC3=C(N2)C=NC=C3

IUPAC Name

2-[(3-methoxyphenyl)methylsulfinyl]-3H-imidazo[4,5-c]pyridine

InChIKey

SWPJMIZLPONDGF-UHFFFAOYSA-N

INCHI

1S/C14H13N3O2S/c1-19-11-4-2-3-10(7-11)9-20(18)14-16-12-5-6-15-8-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)

Peso molecolare

287.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl sulfoxides
• Alternative Parents: Imidazo-[4,5-c]pyridines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyridines and derivatives Imidazoles Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyl sulfoxide - Imidazopyridine - Imidazo-[4,5-c]pyridine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyridine - Azole - Imidazole - Heteroaromatic compound - Sulfoxide - Ether - Sulfinyl compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzyl sulfoxides. These are organosulfur compounds that contain a sulfoxide group substituted by a benzyl group. They have the general structure RS(=O)R' ( R=benzyl, R'=organyl).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 287.340 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 287.073 Da
• Monoisotopic Mass: 287.073 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 355.000
• 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