ethyl 2-(2-chloroacetamido)-5-(propan-2-yl)thiophene-3-carboxylate

• ChemBase ID: 231134
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: c1(c(cc(s1)C(C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CCl)C(C)C
• InChI: InChI=1S/C12H16ClNO3S/c1-4-17-12(16)8-5-9(7(2)3)18-11(8)14-10(15)6-13/h5,7H,4,6H2,1-3H3,(H,14,15)
• InChIKey: JYUINWWMPWHPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-(propan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-isopropylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-5-isopropyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03964569
• PubChem SID: 164287044
• PubChem CID: 2384279

CALCULATED PROPERTIES

• Acid pKa: 10.02765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.082459
• LogD (pH = 7.4): 4.0815
• Log P: 4.0824714
• Molar Refractivity: 72.7657 cm^3
• Polarizability: 27.53403 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.902

Product Information

• Purity: 95%