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

• ChemBase ID: 172923
• Molecular Formular: C26H30N4O3S
• Molecular Mass: 478.6064
• Monoisotopic Mass: 478.20386184
• SMILES: c1cc(cc2c1n(c(n2)SCc1c(c(c(cn1)C)OC)C)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc(n2Cc1ncc(c(c1C)OC)C)SCc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C26H30N4O3S/c1-15-11-27-21(17(3)24(15)32-6)13-30-23-9-8-19(31-5)10-20(23)29-26(30)34-14-22-18(4)25(33-7)16(2)12-28-22/h8-12H,13-14H2,1-7H3
• InChIKey: JXYBCOHKOMSIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164228833
• PubChem CID: 71750071

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9056842
• LogD (pH = 7.4): 4.948527
• Log P: 5.2415304
• Molar Refractivity: 135.6664 cm^3
• Polarizability: 53.3163 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M262317

Labelled Omeprazole (O635000) impurity.