methyl 3-(2-methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 237967
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CC(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)CC(C)C)S
• InChI: InChI=1S/C14H16N2O3S/c1-8(2)7-16-12(17)10-5-4-9(13(18)19-3)6-11(10)15-14(16)20/h4-6,8H,7H2,1-3H3,(H,15,20)
• InChIKey: LVSDBFMGXPXKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylpropyl)-4-oxo-2-sulfanylquinazoline-7-carboxylate
• Synonyms: methyl 3-isobutyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD06655117
• PubChem SID: 164293877
• PubChem CID: 3324436

CALCULATED PROPERTIES

• Acid pKa: 6.400374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1842985
• LogD (pH = 7.4): 2.4260185
• Log P: 3.2318082
• Molar Refractivity: 81.3244 cm^3
• Polarizability: 29.879007 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%