ethyl 2-(2-chloroacetamido)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase ID: 231036
• Molecular Formular: C15H21ClN2O4S
• Molecular Mass: 360.85624
• Monoisotopic Mass: 360.09105584
• SMILES: c1(c(c(c(s1)NC(=O)CCl)C(=O)OCC)C)C(=O)N(CC)CC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N(CC)CC
• InChI: InChI=1S/C15H21ClN2O4S/c1-5-18(6-2)14(20)12-9(4)11(15(21)22-7-3)13(23-12)17-10(19)8-16/h5-8H2,1-4H3,(H,17,19)
• InChIKey: PCRXEXGNEIGAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-5-diethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01352304
• PubChem SID: 164286946
• PubChem CID: 2384253

CALCULATED PROPERTIES

• Acid pKa: 9.764439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3624694
• LogD (pH = 7.4): 3.360713
• Log P: 3.362492
• Molar Refractivity: 91.9081 cm^3
• Polarizability: 34.116405 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.671

Product Information

• Purity: 95%