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

• ChemBase ID: 159057
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1cc(cc2c1[nH]c(n2)SCc1c(c(c(cn1)C)OC(=O)C)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)OC(=O)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-10-8-19-16(11(2)17(10)24-12(3)22)9-25-18-20-14-6-5-13(23-4)7-15(14)21-18/h5-8H,9H2,1-4H3,(H,20,21)
• InChIKey: QXSBQPLPAYUFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-3,5-dimethylpyridin-4-yl acetate
• IUPAC Traditional name: 2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-3,5-dimethylpyridin-4-yl acetate
• Synonyms: 2-[[(6-Methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridinol 4-Acetate; 4-Acetyloxy Omeprazole Sulfide

Database IDs

• CAS Number: 1359829-71-2
• PubChem SID: 162253192
• PubChem CID: 56605319

CALCULATED PROPERTIES

• Acid pKa: 10.749112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2515054
• LogD (pH = 7.4): 3.2527096
• Log P: 3.3253424
• Molar Refractivity: 96.9598 cm^3
• Polarizability: 38.71645 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A167915

Omeprazole derivative.