2-chloro-N'-(2-{8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetyl)acetohydrazide

• ChemBase ID: 81739
• Molecular Formular: C14H15ClN4O2S2
• Molecular Mass: 370.8775
• Monoisotopic Mass: 370.03249542
• SMILES: s1c2c(c(ncn2)SCC(=O)NNC(=O)CCl)c2c1CCCC2
• Canonical SMILES: ClCC(=O)NNC(=O)CSc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C14H15ClN4O2S2/c15-5-10(20)18-19-11(21)6-22-13-12-8-3-1-2-4-9(8)23-14(12)17-7-16-13/h7H,1-6H2,(H,18,20)(H,19,21)
• InChIKey: PYVWCCRHAIEGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(2-{8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetyl)acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-(2-{8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetyl)acetohydrazide
• Synonyms: N'-(2-chloroacetyl)-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylthio)acetohydrazide

Database IDs

• MDL Number: MFCD01763671
• PubChem SID: 162068858
• PubChem CID: 2777700

CALCULATED PROPERTIES

• Acid pKa: 7.8361673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.406417
• LogD (pH = 7.4): 2.2903829
• Log P: 2.408192
• Molar Refractivity: 92.1812 cm^3
• Polarizability: 35.321037 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true