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

• ChemBase ID: 233955
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H12N2O2S/c1-19-11-8-6-10(7-9-11)17-14(18)12-4-2-3-5-13(12)16-15(17)20/h2-9H,1H3,(H,16,20)
• InChIKey: FMFXCPZRAWGWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1031-88-5
• MDL Number: MFCD00125678
• PubChem SID: 164289865
• PubChem CID: 677929

CALCULATED PROPERTIES

• Acid pKa: 5.9766746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.369568
• LogD (pH = 7.4): 2.5083463
• Log P: 3.4843152
• Molar Refractivity: 81.7957 cm^3
• Polarizability: 30.355717 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%