ethyl 2-(2-chloroacetamido)-5-ethyl-4-methylthiophene-3-carboxylate

• ChemBase ID: 231824
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: c1(c(c(c(s1)CC)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)CC
• InChI: InChI=1S/C12H16ClNO3S/c1-4-8-7(3)10(12(16)17-5-2)11(18-8)14-9(15)6-13/h4-6H2,1-3H3,(H,14,15)
• InChIKey: HBIMWUDFMNKFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-ethyl-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-ethyl-4-methylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-5-ethyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03982101
• PubChem SID: 164287734
• PubChem CID: 2366803

CALCULATED PROPERTIES

• Acid pKa: 10.036063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3088617
• LogD (pH = 7.4): 4.307921
• Log P: 4.3088737
• Molar Refractivity: 73.3353 cm^3
• Polarizability: 27.455133 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.952

Product Information

• Purity: 95%