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

• ChemBase ID: 230833
• Molecular Formular: C15H13ClFNO3S
• Molecular Mass: 341.7850232
• Monoisotopic Mass: 341.02887018
• SMILES: c1(c(scc1c1ccc(cc1)F)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)F)NC(=O)CCl
• InChI: InChI=1S/C15H13ClFNO3S/c1-2-21-15(20)13-11(9-3-5-10(17)6-4-9)8-22-14(13)18-12(19)7-16/h3-6,8H,2,7H2,1H3,(H,18,19)
• InChIKey: RMQORGRJRGMLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01124469
• PubChem SID: 164286743
• PubChem CID: 700867

CALCULATED PROPERTIES

• Acid pKa: 9.912924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.494934
• LogD (pH = 7.4): 4.4936857
• Log P: 4.4949503
• Molar Refractivity: 84.0664 cm^3
• Polarizability: 32.65767 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.513

Product Information

• Purity: 95%