ethyl 2-(2-chloropropanamido)-5-ethylthiophene-3-carboxylate

• ChemBase ID: 269944
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: c1(c(cc(s1)CC)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)C(Cl)C)CC
• InChI: InChI=1S/C12H16ClNO3S/c1-4-8-6-9(12(16)17-5-2)11(18-8)14-10(15)7(3)13/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: CXIXXSGYQWKKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-5-ethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-5-ethylthiophene-3-carboxylate
• Synonyms: ethyl 2-(2-chloropropanamido)-5-ethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD11547248
• PubChem SID: 164325854
• PubChem CID: 43347049

CALCULATED PROPERTIES

• Acid pKa: 9.9873295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.364203
• LogD (pH = 7.4): 4.3631506
• Log P: 4.3642163
• Molar Refractivity: 72.788 cm^3
• Polarizability: 27.535028 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 4.032

Product Information

• Purity: 95%