2,2-dichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]acetohydrazide

• ChemBase ID: 81609
• Molecular Formular: C9H11Cl2N3O2S
• Molecular Mass: 296.17354
• Monoisotopic Mass: 294.99490297
• SMILES: s1c(c(cc1)N(C)C)C(=O)NNC(=O)C(Cl)Cl
• Canonical SMILES: O=C(C(Cl)Cl)NNC(=O)c1sccc1N(C)C
• InChI: InChI=1S/C9H11Cl2N3O2S/c1-14(2)5-3-4-17-6(5)8(15)12-13-9(16)7(10)11/h3-4,7H,1-2H3,(H,12,15)(H,13,16)
• InChIKey: WWFCTBJUVPFSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]acetohydrazide
• IUPAC Traditional name: 2,2-dichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]acetohydrazide
• Synonyms: N'2-(2,2-dichloroacetyl)-3-(dimethylamino)thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00122258
• PubChem SID: 162068728
• PubChem CID: 2777513

CALCULATED PROPERTIES

• Acid pKa: 5.416625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2483844
• LogD (pH = 7.4): 0.62732553
• Log P: 1.5368903
• Molar Refractivity: 69.2966 cm^3
• Polarizability: 25.476017 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true