6,7-dimethoxy-3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 34200
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(c(cc2c(c1)c(=O)n(c(n2)S)C)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)C)S
• InChI: InChI=1S/C11H12N2O3S/c1-13-10(14)6-4-8(15-2)9(16-3)5-7(6)12-11(13)17/h4-5H,1-3H3,(H,12,17)
• InChIKey: BDKPWMLICQGUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-methyl-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-6,7-dimethoxy-3-methylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD09041588
• PubChem SID: 160997507
• PubChem CID: 1974252

CALCULATED PROPERTIES

• Acid pKa: 6.3060837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.612268
• LogD (pH = 7.4): 0.81939983
• Log P: 1.6686854
• Molar Refractivity: 68.4813 cm^3
• Polarizability: 24.99016 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false