3-(2-methoxy-5-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230114
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H14N2O2S/c1-10-7-8-14(20-2)13(9-10)18-15(19)11-5-3-4-6-12(11)17-16(18)21/h3-9H,1-2H3,(H,17,21)
• InChIKey: FLQNGRLWIQQHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-methoxy-5-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(2-methoxy-5-methyl-phenyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03152611
• PubChem SID: 164286024
• PubChem CID: 2171528

CALCULATED PROPERTIES

• Acid pKa: 6.010586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.890463
• LogD (pH = 7.4): 3.0324538
• Log P: 3.9977365
• Molar Refractivity: 86.8369 cm^3
• Polarizability: 32.121857 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.376

Product Information

• Purity: 95%