methyl 2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate

• ChemBase ID: 240001
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)CSc1nc2ccccc2c(=O)n1c1ccc(cc1)C
• InChI: InChI=1S/C18H16N2O3S/c1-12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)19-18(20)24-11-16(21)23-2/h3-10H,11H2,1-2H3
• InChIKey: FKJKSILMIHNWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl}acetate
• Synonyms: methyl 2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate

Database IDs

• MDL Number: MFCD03417407
• PubChem SID: 164295911
• PubChem CID: 668396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8549604
• LogD (pH = 7.4): 3.8549604
• Log P: 3.8549604
• Molar Refractivity: 96.026 cm^3
• Polarizability: 35.90427 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.853

Product Information

• Purity: 95%