ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 253852
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: c1(c(c(c(s1)C(=O)NC)C)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc(c1C)C(=O)NC
• InChI: InChI=1S/C13H17ClN2O4S/c1-5-20-13(19)8-6(2)9(11(18)15-4)21-12(8)16-10(17)7(3)14/h7H,5H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: OXDCRYUJRMECCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD18483127
• PubChem SID: 164309762
• PubChem CID: 54592431

CALCULATED PROPERTIES

• Acid pKa: 9.723452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9939396
• LogD (pH = 7.4): 2.9920096
• Log P: 2.9939642
• Molar Refractivity: 82.0081 cm^3
• Polarizability: 30.479525 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%