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

• ChemBase ID: 230309
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCc1ccccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
• InChIKey: QOJUHPLKZASWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-phenylethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-phenethyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00206981
• PubChem SID: 164286219
• PubChem CID: 696887

CALCULATED PROPERTIES

• Acid pKa: 6.5845146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.966184
• LogD (pH = 7.4): 3.2880473
• Log P: 3.9971623
• Molar Refractivity: 84.9225 cm^3
• Polarizability: 31.34433 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.443

Product Information

• Purity: 95%