2,3,3-trichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]prop-2-enehydrazide

• ChemBase ID: 81610
• Molecular Formular: C10H10Cl3N3O2S
• Molecular Mass: 342.6293
• Monoisotopic Mass: 340.95593062
• SMILES: s1c(c(cc1)N(C)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)NNC(=O)c1sccc1N(C)C)Cl)Cl
• InChI: InChI=1S/C10H10Cl3N3O2S/c1-16(2)5-3-4-19-7(5)10(18)15-14-9(17)6(11)8(12)13/h3-4H,1-2H3,(H,14,17)(H,15,18)
• InChIKey: DVEBKRYHVLKWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]prop-2-enehydrazide
• Synonyms: N'2-(2,3,3-trichloroacryloyl)-3-(dimethylamino)thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00122259
• PubChem SID: 162068729
• PubChem CID: 2777516

CALCULATED PROPERTIES

• Acid pKa: 4.737422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5432953
• LogD (pH = 7.4): 1.219252
• Log P: 2.1549356
• Molar Refractivity: 89.1594 cm^3
• Polarizability: 29.010725 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true