ethyl 2-(2-chloroacetamido)-4-cyclopropylthiophene-3-carboxylate

• ChemBase ID: 231171
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: c1(c(scc1C1CC1)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1C1CC1)NC(=O)CCl
• InChI: InChI=1S/C12H14ClNO3S/c1-2-17-12(16)10-8(7-3-4-7)6-18-11(10)14-9(15)5-13/h6-7H,2-5H2,1H3,(H,14,15)
• InChIKey: DYKJEQXBCHPIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988002
• PubChem SID: 164287081
• PubChem CID: 2432665

CALCULATED PROPERTIES

• Acid pKa: 9.933763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.486291
• LogD (pH = 7.4): 3.4851005
• Log P: 3.4863062
• Molar Refractivity: 71.1024 cm^3
• Polarizability: 26.82427 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.418

Product Information

• Purity: 95%