3-(2,5-dimethoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230238
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nc2c(c1=O)cccc2)OC
• InChI: InChI=1S/C16H14N2O3S/c1-20-10-7-8-14(21-2)13(9-10)18-15(19)11-5-3-4-6-12(11)17-16(18)22/h3-9H,1-2H3,(H,17,22)
• InChIKey: SSBVKIDKQUGHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2,5-Dimethoxy-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD01933667
• PubChem SID: 164286148
• PubChem CID: 975527

CALCULATED PROPERTIES

• Acid pKa: 5.915548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1973135
• LogD (pH = 7.4): 2.3326812
• Log P: 3.326644
• Molar Refractivity: 88.2589 cm^3
• Polarizability: 32.88246 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%