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

• ChemBase ID: 166361
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c1cc(cc2c1[nH]c(n2)SCc1c(cc(cn1)C)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)SCc1ncc(cc1C)C
• InChI: InChI=1S/C16H17N3OS/c1-10-6-11(2)15(17-8-10)9-21-16-18-13-5-4-12(20-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: YTUHHMNQRUNZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-5-methoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-5-methoxy-1H-1,3-benzodiazole
• Synonyms: 2-[[(3,5-Dimethyl-2-pyridinyl)methyl]thio]-6-methoxy-1H-benzimidazole; 4-Desmethoxy Omeprazole Sulfide

Database IDs

• CAS Number: 704910-89-4
• PubChem SID: 162260494
• PubChem CID: 71315703

CALCULATED PROPERTIES

• Acid pKa: 10.749091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.454871
• LogD (pH = 7.4): 3.7137535
• Log P: 3.7180812
• Molar Refractivity: 85.8274 cm^3
• Polarizability: 34.308807 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - D290565

Omeprazole (O635000) derivative.