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

• ChemBase ID: 230202
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-2-20-12-9-7-11(8-10-12)18-15(19)13-5-3-4-6-14(13)17-16(18)21/h3-10H,2H2,1H3,(H,17,21)
• InChIKey: PLVWRJNAVRGYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1035-51-4
• MDL Number: MFCD01238589
• PubChem SID: 164286112
• PubChem CID: 831534

CALCULATED PROPERTIES

• Acid pKa: 6.014681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7347236
• LogD (pH = 7.4): 2.8771653
• Log P: 3.841123
• Molar Refractivity: 86.5443 cm^3
• Polarizability: 32.196815 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%