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

• ChemBase ID: 236393
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)CCc1ccccc1)S
• InChI: InChI=1S/C18H16N2O3S/c1-23-17(22)13-7-8-14-15(11-13)19-18(24)20(16(14)21)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,19,24)
• InChIKey: VTJFKHZYOMPUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358023
• PubChem SID: 164292303
• PubChem CID: 755934

CALCULATED PROPERTIES

• Acid pKa: 6.441363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.957197
• LogD (pH = 7.4): 3.2152915
• Log P: 4.0006394
• Molar Refractivity: 96.9478 cm^3
• Polarizability: 35.766678 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%