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

• ChemBase ID: 27072
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: c1(c(c(c(s1)NC(=O)CCl)C(=O)OCC)C)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C13H17ClN2O4S/c1-5-20-13(19)9-7(2)10(12(18)16(3)4)21-11(9)15-8(17)6-14/h5-6H2,1-4H3,(H,15,17)
• InChIKey: NUONTUPPOOBZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(chloroacetyl)amino]-5-[(dimethylamino)-carbonyl]-4-methylthiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5-dimethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03396357
• PubChem SID: 160990379
• PubChem CID: 2384262

CALCULATED PROPERTIES

• Acid pKa: 9.765112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6488535
• LogD (pH = 7.4): 2.6471
• Log P: 2.6488762
• Molar Refractivity: 82.4109 cm^3
• Polarizability: 30.478605 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%