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

• ChemBase ID: 26896
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: c1(c(scc1c1ccc(cc1)OC)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(scc1c1ccc(cc1)OC)NC(=O)CCl
• InChI: InChI=1S/C15H14ClNO4S/c1-20-10-5-3-9(4-6-10)11-8-22-14(17-12(18)7-16)13(11)15(19)21-2/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: VQVNYBAZRATAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02853981
• PubChem SID: 160990203
• PubChem CID: 17368236

CALCULATED PROPERTIES

• Acid pKa: 9.913631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.837753
• LogD (pH = 7.4): 3.8365064
• Log P: 3.837769
• Molar Refractivity: 85.5646 cm^3
• Polarizability: 33.636143 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false