2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239833
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)NN)c1c(C)cccc1
• Canonical SMILES: NNC(=O)CSc1nc2ccccc2c(=O)n1c1ccccc1C
• InChI: InChI=1S/C17H16N4O2S/c1-11-6-2-5-9-14(11)21-16(23)12-7-3-4-8-13(12)19-17(21)24-10-15(22)20-18/h2-9H,10,18H2,1H3,(H,20,22)
• InChIKey: FQHAUIUPJPDEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364313
• PubChem SID: 164295743
• PubChem CID: 4507793

CALCULATED PROPERTIES

• Acid pKa: 12.045897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6032162
• LogD (pH = 7.4): 2.6056085
• Log P: 2.605648
• Molar Refractivity: 97.5632 cm^3
• Polarizability: 35.93383 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%