3-(3,4-dimethoxyphenyl)-6-hydroxy-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230254
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: n1(c(nc2c(c1=O)cc(cc2)O)S)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(S)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C16H14N2O4S/c1-21-13-6-3-9(7-14(13)22-2)18-15(20)11-8-10(19)4-5-12(11)17-16(18)23/h3-8,19H,1-2H3,(H,17,23)
• InChIKey: DIKRXZUCQBKOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-6-hydroxy-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-6-hydroxy-2-sulfanylquinazolin-4-one
• Synonyms: 3-(3,4-Dimethoxy-phenyl)-6-hydroxy-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03965266
• PubChem SID: 164286164
• PubChem CID: 2386024

CALCULATED PROPERTIES

• Acid pKa: 5.8679047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8812244
• LogD (pH = 7.4): 1.9917138
• Log P: 3.0230787
• Molar Refractivity: 90.2398 cm^3
• Polarizability: 33.508423 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.492

Product Information

• Purity: 95%