methyl 3-(2-chloroacetohydrazido)thiophene-2-carboxylate

• ChemBase ID: 81669
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: s1c(c(NNC(=O)CCl)cc1)C(=O)OC
• Canonical SMILES: ClCC(=O)NNc1ccsc1C(=O)OC
• InChI: InChI=1S/C8H9ClN2O3S/c1-14-8(13)7-5(2-3-15-7)10-11-6(12)4-9/h2-3,10H,4H2,1H3,(H,11,12)
• InChIKey: VPCHERKLMYVAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetohydrazido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloroacetohydrazido)thiophene-2-carboxylate
• Synonyms: methyl 3-[2-(2-chloroacetyl)hydrazino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00178113
• PubChem SID: 162068788
• PubChem CID: 2777598

CALCULATED PROPERTIES

• Acid pKa: 11.214948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1756163
• LogD (pH = 7.4): 2.175558
• Log P: 2.175617
• Molar Refractivity: 57.8149 cm^3
• Polarizability: 21.501593 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true