5-(difluoromethoxy)-2-({[3-(2H1)methoxy-4-(2H3)methoxy(2H2)pyridin-2-yl](2H2)methyl}sulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 176228
• Molecular Formular: C16H15F2N3O3S
• Molecular Mass: 367.3704064
• Monoisotopic Mass: 367.0802188
• SMILES: c1c(cc2c(c1)[nH]c(n2)SCc1c(OC)c(ccn1)OC)OC(F)F
• Canonical SMILES: COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
• InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethoxy)-2-({[3-(^2H₁)methoxy-4-(^2H₃)methoxy(^2H₂)pyridin-2-yl](^2H₂)methyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(difluoromethoxy)-2-({[3-(^2H₁)methoxy-4-(^2H₃)methoxy(^2H₂)pyridin-2-yl](^2H₂)methyl}sulfanyl)-1H-1,3-benzodiazole
• Synonyms: Pantoprazole Thioether-D6; 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole-D6; Pantoprazole Sulfide-D7 (Major)

Database IDs

• PubChem SID: 164232138
• PubChem CID: 57347660

CALCULATED PROPERTIES

• Acid pKa: 10.611473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9966562
• LogD (pH = 7.4): 3.29709
• Log P: 3.3026543
• Molar Refractivity: 88.6803 cm^3
• Polarizability: 35.28366 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethanol,
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - P183022

A labelled metabolite of Pantoprazole, an antiulcerative, gastric pump inhibitor.