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

• ChemBase ID: 26889
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: c1(c(cc(s1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CCl)C
• InChI: InChI=1S/C10H12ClNO3S/c1-3-15-10(14)7-4-6(2)16-9(7)12-8(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)
• InChIKey: LICKHIGCRDZQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423378
• PubChem SID: 160990196
• PubChem CID: 4863747

CALCULATED PROPERTIES

• Acid pKa: 10.044071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3508718
• LogD (pH = 7.4): 3.3499482
• Log P: 3.3508837
• Molar Refractivity: 63.7701 cm^3
• Polarizability: 23.893993 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.974

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%