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

• ChemBase ID: 26890
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: c1(c(cc(s1)CC)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CCl)CC
• InChI: InChI=1S/C11H14ClNO3S/c1-3-7-5-8(11(15)16-4-2)10(17-7)13-9(14)6-12/h5H,3-4,6H2,1-2H3,(H,13,14)
• InChIKey: NTUBLCKCUAPLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-ethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-ethylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(chloroacetyl)amino]-5-ethylthiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5-ethyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00276468
• PubChem SID: 160990197
• PubChem CID: 707973

CALCULATED PROPERTIES

• Acid pKa: 10.035813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7954402
• LogD (pH = 7.4): 3.794499
• Log P: 3.7954524
• Molar Refractivity: 68.2941 cm^3
• Polarizability: 25.712517 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.503

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%