N-[(3,4-Dimethoxy-2-pyridinyl)methyl] Pantoprazole Sulfide - ≥95% , CAS No.957470-58-5

CAS: 957470-58-5 Cat. No.: N957053 Molecular Weight: 518.53 PubChem CID: 91397926

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=NC=C1)CN2C3=C(C=C(C=C3)OC(F)F)N=C2SCC4=NC=CC(=C4OC)OC)OC
• IUPAC Name: 5-(difluoromethoxy)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-2-[(3,4-dimethoxypyridin-2-yl)methylsulfanyl]benzimidazole
• InChIKey: SHIGRQLNJGLOLF-UHFFFAOYSA-N
• INCHI: 1S/C24H24F2N4O5S/c1-31-19-7-9-27-16(21(19)33-3)12-30-18-6-5-14(35-23(25)26)11-15(18)29-24(30)36-13-17-22(34-4)20(32-2)8-10-28-17/h5-11,23H,12-13H2,1-4H3
• Isomeric SMILES: COC1=C(C(=NC=C1)CN2C3=C(C=C(C=C3)OC(F)F)N=C2SCC4=NC=CC(=C4OC)OC)OC
• PubChem CID: 91397926
• Molecular Weight: 518.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenol ethers Alkylarylthioethers Alkyl aryl ethers Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Benzenoid - N-substituted imidazole - Pyridine - Azole - Heteroaromatic compound - Imidazole - Ether - Azacycle - Sulfenyl compound - Thioether - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 518.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 518.144 Da
• Monoisotopic Mass: 518.144 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 674.000
• 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