2,3,3-trichloro-N'-[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetyl]prop-2-enehydrazide

• ChemBase ID: 81684
• Molecular Formular: C12H9Cl3N4O2S2
• Molecular Mass: 411.71446
• Monoisotopic Mass: 409.92325059
• SMILES: s1c2c(ncnc2SCC(=O)NNC(=O)C(=C(Cl)Cl)Cl)c(c1)C
• Canonical SMILES: O=C(CSc1ncnc2c1scc2C)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C12H9Cl3N4O2S2/c1-5-2-22-9-8(5)16-4-17-12(9)23-3-6(20)18-19-11(21)7(13)10(14)15/h2,4H,3H2,1H3,(H,18,20)(H,19,21)
• InChIKey: UMPVEBVKWPOWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetyl]prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetyl]prop-2-enehydrazide
• Synonyms: N'1-(2,3,3-trichloroacryloyl)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)thio]ethanohydrazide

Database IDs

• MDL Number: MFCD00097478
• PubChem SID: 162068803
• PubChem CID: 2777619

CALCULATED PROPERTIES

• Acid pKa: 4.803933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1361654
• LogD (pH = 7.4): 1.747478
• Log P: 2.7175379
• Molar Refractivity: 104.5629 cm^3
• Polarizability: 36.696636 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true