ethyl 2-(2-chloroacetamido)-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate

• ChemBase ID: 233191
• Molecular Formular: C15H22ClNO3S
• Molecular Mass: 331.85808
• Monoisotopic Mass: 331.10089225
• SMILES: c1(c(sc(c1CC(CC)C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1CC(CC)C)C
• InChI: InChI=1S/C15H22ClNO3S/c1-5-9(3)7-11-10(4)21-14(17-12(18)8-16)13(11)15(19)20-6-2/h9H,5-8H2,1-4H3,(H,17,18)
• InChIKey: BSWYNGSWMXLUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635917
• PubChem SID: 164289101
• PubChem CID: 3822736

CALCULATED PROPERTIES

• Acid pKa: 10.042579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4850183
• LogD (pH = 7.4): 5.4840913
• Log P: 5.48503
• Molar Refractivity: 87.1629 cm^3
• Polarizability: 32.93242 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.409

Product Information

• Purity: 95%