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

• ChemBase ID: 230004
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11ClN2OS/c1-9-6-7-10(8-12(9)16)18-14(19)11-4-2-3-5-13(11)17-15(18)20/h2-8H,1H3,(H,17,20)
• InChIKey: YJTMVKSAKNXJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125913
• PubChem SID: 164285914
• PubChem CID: 2384546

CALCULATED PROPERTIES

• Acid pKa: 5.857002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.614751
• LogD (pH = 7.4): 3.7497423
• Log P: 4.7594523
• Molar Refractivity: 85.1785 cm^3
• Polarizability: 31.470734 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.997

Product Information

• Purity: 95%