2,3,3-trichloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide

• ChemBase ID: 81647
• Molecular Formular: C13H10Cl3N3O2S
• Molecular Mass: 378.6614
• Monoisotopic Mass: 376.95593062
• SMILES: s1c(c(n2cccc2)c(c1)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(c1scc(c1n1cccc1)C)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H10Cl3N3O2S/c1-7-6-22-10(9(7)19-4-2-3-5-19)13(21)18-17-12(20)8(14)11(15)16/h2-6H,1H3,(H,17,20)(H,18,21)
• InChIKey: HRBVBEFQWLGNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-[4-methyl-3-(pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• Synonyms: N'2-(2,3,3-trichloroacryloyl)-4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00113522
• PubChem SID: 162068766
• PubChem CID: 2777571

CALCULATED PROPERTIES

• Acid pKa: 5.09588
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9982111
• LogD (pH = 7.4): 1.3583753
• Log P: 2.4738
• Molar Refractivity: 109.5244 cm^3
• Polarizability: 33.800255 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true