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

• ChemBase ID: 239849
• Molecular Formular: C16H13ClN4O2S
• Molecular Mass: 360.81802
• Monoisotopic Mass: 360.04477436
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)NN)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)CSc1nc2ccccc2c(=O)n1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN4O2S/c17-10-5-7-11(8-6-10)21-15(23)12-3-1-2-4-13(12)19-16(21)24-9-14(22)20-18/h1-8H,9,18H2,(H,20,22)
• InChIKey: HMMHPDRILXQERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364328
• PubChem SID: 164295759
• PubChem CID: 15717010

CALCULATED PROPERTIES

• Acid pKa: 11.427678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6938384
• LogD (pH = 7.4): 2.6962035
• Log P: 2.6962714
• Molar Refractivity: 97.3268 cm^3
• Polarizability: 36.062626 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%