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

• ChemBase ID: 233449
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
• InChIKey: VACPJKGZPPGKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02650871
• PubChem SID: 164289359
• PubChem CID: 866360

CALCULATED PROPERTIES

• Acid pKa: 6.469384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5103593
• LogD (pH = 7.4): 2.7800834
• Log P: 3.55083
• Molar Refractivity: 86.6307 cm^3
• Polarizability: 32.013645 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%