2-chloro-N'-{2-[(6,7-dimethoxyquinazolin-4-yl)sulfanyl]acetyl}acetohydrazide

• ChemBase ID: 81748
• Molecular Formular: C14H15ClN4O4S
• Molecular Mass: 370.8113
• Monoisotopic Mass: 370.05025366
• SMILES: n1cnc2c(c1SCC(=O)NNC(=O)CCl)cc(c(c2)OC)OC
• Canonical SMILES: ClCC(=O)NNC(=O)CSc1ncnc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C14H15ClN4O4S/c1-22-10-3-8-9(4-11(10)23-2)16-7-17-14(8)24-6-13(21)19-18-12(20)5-15/h3-4,7H,5-6H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: YJFXVKLYVDDAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{2-[(6,7-dimethoxyquinazolin-4-yl)sulfanyl]acetyl}acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-{2-[(6,7-dimethoxyquinazolin-4-yl)sulfanyl]acetyl}acetohydrazide
• Synonyms: N'-(2-chloroacetyl)-2-[(6,7-dimethoxyquinazolin-4-yl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD01763759
• PubChem SID: 162068867
• PubChem CID: 2777713

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6332349
• LogD (pH = 7.4): 0.36518377
• Log P: 0.63999593
• Molar Refractivity: 90.4728 cm^3
• Polarizability: 35.845623 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.349715