3-(4-chloro-2-methoxy-5-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230977
• Molecular Formular: C16H13ClN2O2S
• Molecular Mass: 332.80462
• Monoisotopic Mass: 332.03862635
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H13ClN2O2S/c1-9-7-13(14(21-2)8-11(9)17)19-15(20)10-5-3-4-6-12(10)18-16(19)22/h3-8H,1-2H3,(H,18,22)
• InChIKey: BZZSSTOXBSOHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methoxy-5-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-chloro-2-methoxy-5-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-Chloro-2-methoxy-5-methyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03953982
• PubChem SID: 164286887
• PubChem CID: 3848952

CALCULATED PROPERTIES

• Acid pKa: 5.8140335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4448853
• LogD (pH = 7.4): 3.5814035
• Log P: 4.6017814
• Molar Refractivity: 91.6417 cm^3
• Polarizability: 34.003468 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.108

Product Information

• Purity: 95%