methyl 3-(2-chloroacetohydrazido)-4-methylthiophene-2-carboxylate

• ChemBase ID: 81671
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: s1c(c(c(c1)C)NNC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)NNc1c(C)csc1C(=O)OC
• InChI: InChI=1S/C9H11ClN2O3S/c1-5-4-16-8(9(14)15-2)7(5)12-11-6(13)3-10/h4,12H,3H2,1-2H3,(H,11,13)
• InChIKey: BYMUPCSIWPIQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetohydrazido)-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloroacetohydrazido)-4-methylthiophene-2-carboxylate
• Synonyms: methyl 3-[2-(2-chloroacetyl)hydrazino]-4-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00113815
• PubChem SID: 162068790
• PubChem CID: 2777601

CALCULATED PROPERTIES

• Acid pKa: 11.453496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6890378
• LogD (pH = 7.4): 2.6890042
• Log P: 2.6890383
• Molar Refractivity: 62.8561 cm^3
• Polarizability: 23.234283 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true