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

• ChemBase ID: 26885
• Molecular Formular: C11H13ClN2O4S
• Molecular Mass: 304.74992
• Monoisotopic Mass: 304.02845559
• SMILES: c1(c(c(c(s1)C(=O)N)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N
• InChI: InChI=1S/C11H13ClN2O4S/c1-3-18-11(17)7-5(2)8(9(13)16)19-10(7)14-6(15)4-12/h3-4H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: CEIOBEXWUWBOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• Synonyms: Ethyl 5-(aminocarbonyl)-2-[(chloroacetyl)amino]-4-methylthiophene-3-carboxylate; 5-Carbamoyl-2-(2-chloro-acetylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01354258
• PubChem SID: 160990192
• PubChem CID: 1987762

CALCULATED PROPERTIES

• Acid pKa: 9.76982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2015018
• LogD (pH = 7.4): 2.199768
• Log P: 2.201524
• Molar Refractivity: 72.6175 cm^3
• Polarizability: 26.852245 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%