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

• ChemBase ID: 230195
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H12N2O2S/c1-19-13-9-5-4-8-12(13)17-14(18)10-6-2-3-7-11(10)16-15(17)20/h2-9H,1H3,(H,16,20)
• InChIKey: IGNPPCHTDPKYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1031-67-0
• MDL Number: MFCD00125959
• PubChem SID: 164286105
• PubChem CID: 703990

CALCULATED PROPERTIES

• Acid pKa: 5.9645076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.366781
• LogD (pH = 7.4): 2.5046356
• Log P: 3.4843152
• Molar Refractivity: 81.7957 cm^3
• Polarizability: 30.358198 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%