ethyl 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxylate

• ChemBase ID: 232677
• Molecular Formular: C15H13ClFNO3S
• Molecular Mass: 341.7850232
• Monoisotopic Mass: 341.02887018
• SMILES: c1(c(cc(s1)c1ccc(cc1)F)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CCl)c1ccc(cc1)F
• InChI: InChI=1S/C15H13ClFNO3S/c1-2-21-15(20)14-11(18-13(19)8-16)7-12(22-14)9-3-5-10(17)6-4-9/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: FVDJSNGVSMSEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-[(chloroacetyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD04626492
• PubChem SID: 164288587
• PubChem CID: 3853965

CALCULATED PROPERTIES

• Acid pKa: 11.31441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.458099
• LogD (pH = 7.4): 4.4580493
• Log P: 4.4581
• Molar Refractivity: 84.4747 cm^3
• Polarizability: 32.66017 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.723

Product Information

• Purity: 95%