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

• ChemBase ID: 59997
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: [nH]1c(=O)c2c(nc1S)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2nc(S)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C10H10N2O3S/c1-14-7-3-5-6(4-8(7)15-2)11-10(16)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,16)
• InChIKey: AEUUSCYHFMYASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041462
• PubChem SID: 162064760
• PubChem CID: 15304654

CALCULATED PROPERTIES

• Acid pKa: 6.2706304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3839496
• LogD (pH = 7.4): 0.5799188
• Log P: 1.4450094
• Molar Refractivity: 63.5846 cm^3
• Polarizability: 23.160501 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false