5-(2H3)methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 175890
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1cc(cc2c1[nH]c(n2)SCc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
• InChIKey: XURCIPRUUASYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(^2H₃)methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole-d3; 2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]thio]-5-methoxybenzimidazole-d3; Pyrmetazole-d3; Ufiprazole-d3; Omeprazole-d3 Sulfide

Database IDs

• CAS Number: 922730-98-1
• PubChem SID: 164231800
• PubChem CID: 45040155

CALCULATED PROPERTIES

• Acid pKa: 10.749114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4761665
• LogD (pH = 7.4): 3.4850605
• Log P: 3.56041
• Molar Refractivity: 92.2906 cm^3
• Polarizability: 36.811893 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 116-118°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O635022

A metabolite of Omeprazole.