ethyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 26897
• Molecular Formular: C15H14ClNO3S
• Molecular Mass: 323.79456
• Monoisotopic Mass: 323.03829199
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CCl
• InChI: InChI=1S/C15H14ClNO3S/c1-2-20-15(19)13-11(10-6-4-3-5-7-10)9-21-14(13)17-12(18)8-16/h3-7,9H,2,8H2,1H3,(H,17,18)
• InChIKey: IWUYJPUGLVYKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(chloroacetyl)amino]-4-phenylthiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 77261-21-3
• MDL Number: MFCD00228326
• PubChem SID: 160990204
• PubChem CID: 677989

CALCULATED PROPERTIES

• Acid pKa: 9.912833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3522325
• LogD (pH = 7.4): 4.350983
• Log P: 4.352248
• Molar Refractivity: 83.85 cm^3
• Polarizability: 32.9329 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 4.363

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%