2-ethyl 4-methyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 27057
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OC)NC(=O)CCl
• InChI: InChI=1S/C12H14ClNO5S/c1-4-19-12(17)9-6(2)8(11(16)18-3)10(20-9)14-7(15)5-13/h4-5H2,1-3H3,(H,14,15)
• InChIKey: ICDNXBFLCKLCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl 4-methyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2-ethyl 4-methyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 2-Ethyl 4-methyl 5-[(chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD01917481
• PubChem SID: 160990364
• PubChem CID: 1536906

CALCULATED PROPERTIES

• Acid pKa: 9.703207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3543348
• LogD (pH = 7.4): 3.352313
• Log P: 3.3543606
• Molar Refractivity: 75.5644 cm^3
• Polarizability: 28.437296 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false