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

• ChemBase ID: 230005
• Molecular Formular: C16H12N2O2S
• Molecular Mass: 296.34368
• Monoisotopic Mass: 296.06194863
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O2S/c1-10(19)11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)17-16(18)21/h2-9H,1H3,(H,17,21)
• InChIKey: YCFMGELTUYDHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65141-63-1
• MDL Number: MFCD02725632
• PubChem SID: 164285915
• PubChem CID: 2171522

CALCULATED PROPERTIES

• Acid pKa: 5.955933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0801017
• LogD (pH = 7.4): 2.2173781
• Log P: 3.199634
• Molar Refractivity: 85.7353 cm^3
• Polarizability: 31.573233 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%