2,3,3-trichloro-N'-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide

• ChemBase ID: 81188
• Molecular Formular: C14H12Cl3N3O2S
• Molecular Mass: 392.68798
• Monoisotopic Mass: 390.97158068
• SMILES: n1(c2c(C(=O)NNC(=O)C(=C(Cl)Cl)Cl)scc2)c(ccc1C)C
• Canonical SMILES: ClC(=C(C(=O)NNC(=O)c1sccc1n1c(C)ccc1C)Cl)Cl
• InChI: InChI=1S/C14H12Cl3N3O2S/c1-7-3-4-8(2)20(7)9-5-6-23-11(9)14(22)19-18-13(21)10(15)12(16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)
• InChIKey: YQTUWOLHOWEWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-[3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• Synonyms: N'2-(2,3,3-trichloroacryloyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00120744
• PubChem SID: 162068307
• PubChem CID: 342580

CALCULATED PROPERTIES

• Acid pKa: 5.1237364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5756167
• LogD (pH = 7.4): 0.9218832
• Log P: 2.0356
• Molar Refractivity: 114.7826 cm^3
• Polarizability: 35.55169 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true