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

• ChemBase ID: 239848
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)NN)c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)CSc1nc2ccccc2c(=O)n1c1ccc(cc1)OC
• InChI: InChI=1S/C17H16N4O3S/c1-24-12-8-6-11(7-9-12)21-16(23)13-4-2-3-5-14(13)19-17(21)25-10-15(22)20-18/h2-9H,10,18H2,1H3,(H,20,22)
• InChIKey: FSVDIMNLORYTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364327
• PubChem SID: 164295758
• PubChem CID: 16637131

CALCULATED PROPERTIES

• Acid pKa: 11.713566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9321232
• LogD (pH = 7.4): 1.9345055
• Log P: 1.9345555
• Molar Refractivity: 98.9852 cm^3
• Polarizability: 36.700577 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%