7-chloro-3-(3-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232195
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1cc(ccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)c1cccc(c1)C)S
• InChI: InChI=1S/C15H11ClN2OS/c1-9-3-2-4-11(7-9)18-14(19)12-6-5-10(16)8-13(12)17-15(18)20/h2-8H,1H3,(H,17,20)
• InChIKey: CYVPIBMKQCYGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(3-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(3-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-Chloro-2-mercapto-3-m-tolyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD04606915
• PubChem SID: 164288105
• PubChem CID: 2442154

CALCULATED PROPERTIES

• Acid pKa: 5.853177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6136966
• LogD (pH = 7.4): 3.7487626
• Log P: 4.7594523
• Molar Refractivity: 85.1785 cm^3
• Polarizability: 31.478823 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.98

Product Information

• Purity: 95%