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

• ChemBase ID: 231009
• Molecular Formular: C15H11ClN2O2S
• Molecular Mass: 318.77804
• Monoisotopic Mass: 318.02297628
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11ClN2O2S/c1-20-13-7-6-9(8-11(13)16)18-14(19)10-4-2-3-5-12(10)17-15(18)21/h2-8H,1H3,(H,17,21)
• InChIKey: MURVWHLIEZEBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03955540
• PubChem SID: 164286919
• PubChem CID: 2171525

CALCULATED PROPERTIES

• Acid pKa: 5.7750816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9197226
• LogD (pH = 7.4): 3.0589375
• Log P: 4.08836
• Molar Refractivity: 86.6005 cm^3
• Polarizability: 32.26096 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%