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

• ChemBase ID: 230092
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2OS/c1-2-11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)17-16(18)20/h3-10H,2H2,1H3,(H,17,20)
• InChIKey: QYGZNFDKZNPDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150617
• PubChem SID: 164286002
• PubChem CID: 2341871

CALCULATED PROPERTIES

• Acid pKa: 6.1168966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5134783
• LogD (pH = 7.4): 3.6715307
• Log P: 4.5999765
• Molar Refractivity: 84.9747 cm^3
• Polarizability: 31.449476 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.79

Product Information

• Purity: 95%