ethyl 2-(2-chloroacetamido)-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 229226
• Molecular Formular: C17H18ClNO5S
• Molecular Mass: 383.84652
• Monoisotopic Mass: 383.05942136
• SMILES: c1(c(scc1c1cc(c(cc1)OC)OC)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(c(c1)OC)OC)NC(=O)CCl
• InChI: InChI=1S/C17H18ClNO5S/c1-4-24-17(21)15-11(9-25-16(15)19-14(20)8-18)10-5-6-12(22-2)13(7-10)23-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)
• InChIKey: PYGKATOYZZLXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4-(3,4-dimethoxy-phenyl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 304863-82-9
• MDL Number: MFCD01912221
• PubChem SID: 164285136
• PubChem CID: 1537272

CALCULATED PROPERTIES

• Acid pKa: 9.912646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0368896
• LogD (pH = 7.4): 4.0356402
• Log P: 4.036906
• Molar Refractivity: 96.7764 cm^3
• Polarizability: 38.014503 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.029

Product Information

• Purity: 95%