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

• ChemBase ID: 240002
• Molecular Formular: C17H13ClN2O3S
• Molecular Mass: 360.81472
• Monoisotopic Mass: 360.03354097
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)OC)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)CSc1nc2ccccc2c(=O)n1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClN2O3S/c1-23-15(21)10-24-17-19-14-5-3-2-4-13(14)16(22)20(17)12-8-6-11(18)7-9-12/h2-9H,10H2,1H3
• InChIKey: KXNQPQUMICYHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05154684
• PubChem SID: 164295912
• PubChem CID: 3488476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9455838
• LogD (pH = 7.4): 3.9455838
• Log P: 3.9455838
• Molar Refractivity: 95.7896 cm^3
• Polarizability: 36.034676 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.075

Product Information

• Purity: 95%