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

• ChemBase ID: 26894
• Molecular Formular: C14H11ClFNO3S
• Molecular Mass: 327.7584432
• Monoisotopic Mass: 327.01322012
• SMILES: c1(c(scc1c1ccc(cc1)F)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(scc1c1ccc(cc1)F)NC(=O)CCl
• InChI: InChI=1S/C14H11ClFNO3S/c1-20-14(19)12-10(8-2-4-9(16)5-3-8)7-21-13(12)17-11(18)6-15/h2-5,7H,6H2,1H3,(H,17,18)
• InChIKey: CGQBNNFYYWPXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02853996
• PubChem SID: 160990201
• PubChem CID: 5098527

CALCULATED PROPERTIES

• Acid pKa: 9.913555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1381264
• LogD (pH = 7.4): 4.1368794
• Log P: 4.138142
• Molar Refractivity: 79.3178 cm^3
• Polarizability: 30.831348 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.984

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%