N'-(2-chloroacetyl)-5-ethyl-4-methylthiophene-2-carbohydrazide

• ChemBase ID: 276773
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: c1(sc(c(c1)C)CC)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc(c(s1)CC)C
• InChI: InChI=1S/C10H13ClN2O2S/c1-3-7-6(2)4-8(16-7)10(15)13-12-9(14)5-11/h4H,3,5H2,1-2H3,(H,12,14)(H,13,15)
• InChIKey: SGSKRHSMAXLHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-5-ethyl-4-methylthiophene-2-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-5-ethyl-4-methylthiophene-2-carbohydrazide
• Synonyms: N'-(2-chloroacetyl)-5-ethyl-4-methylthiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD19686248
• PubChem SID: 164332683
• PubChem CID: 54594343

CALCULATED PROPERTIES

• Acid pKa: 7.8930345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2869596
• LogD (pH = 7.4): 2.1831284
• Log P: 2.2885127
• Molar Refractivity: 64.2669 cm^3
• Polarizability: 24.052214 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%