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

• ChemBase ID: 252403
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: c1(sc(cc1C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1C)NC(=O)CCl
• InChI: InChI=1S/C10H12ClNO3S/c1-3-15-10(14)9-6(2)4-8(16-9)12-7(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)
• InChIKey: AJXUXSZIUVZKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-chloroacetamido)-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(2-chloroacetamido)-3-methylthiophene-2-carboxylate
• Synonyms: ethyl 5-[(chloroacetyl)amino]-3-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09396667
• PubChem SID: 164308313
• PubChem CID: 22110086

CALCULATED PROPERTIES

• Acid pKa: 10.4804125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7008793
• LogD (pH = 7.4): 2.7005408
• Log P: 2.7008836
• Molar Refractivity: 63.5391 cm^3
• Polarizability: 23.89426 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.974

Product Information

• Purity: 95%