methyl 3-benzyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 233946
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)Cc1ccccc1)S
• InChI: InChI=1S/C17H14N2O3S/c1-22-16(21)12-7-8-13-14(9-12)18-17(23)19(15(13)20)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,23)
• InChIKey: XXYDXJYQWAUGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 3-benzyl-4-oxo-2-sulfanylquinazoline-7-carboxylate
• Synonyms: methyl 3-benzyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD02088019
• PubChem SID: 164289856
• PubChem CID: 2041082

CALCULATED PROPERTIES

• Acid pKa: 6.3956923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.663991
• LogD (pH = 7.4): 2.9038987
• Log P: 3.7119782
• Molar Refractivity: 92.1928 cm^3
• Polarizability: 33.92629 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%