3-[(4-methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 241176
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-20-12-8-6-11(7-9-12)10-18-15(19)13-4-2-3-5-14(13)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
• InChIKey: JHBIJHAYTQITKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02650955
• PubChem SID: 164297086
• PubChem CID: 852588

CALCULATED PROPERTIES

• Acid pKa: 6.4686723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5104523
• LogD (pH = 7.4): 2.7798357
• Log P: 3.55083
• Molar Refractivity: 86.6307 cm^3
• Polarizability: 32.013397 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%