ethyl 2-(2-chloroacetamido)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase ID: 232540
• Molecular Formular: C19H21ClN2O4S
• Molecular Mass: 408.89904
• Monoisotopic Mass: 408.09105584
• SMILES: c1(c(c(c(s1)C(=O)Nc1c(cc(cc1)C)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H21ClN2O4S/c1-5-26-19(25)15-12(4)16(27-18(15)22-14(23)9-20)17(24)21-13-7-6-10(2)8-11(13)3/h6-8H,5,9H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: FBNVGQBCZRVXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-5-{[(2,4-dimethylphenyl)amino]carbonyl}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04626504
• PubChem SID: 164288450
• PubChem CID: 3831951

CALCULATED PROPERTIES

• Acid pKa: 9.73621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4695873
• LogD (pH = 7.4): 5.467713
• Log P: 5.469611
• Molar Refractivity: 109.155 cm^3
• Polarizability: 39.98422 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.7

Product Information

• Purity: 95%