2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 26865
• Molecular Formular: C13H16ClNO5S
• Molecular Mass: 333.78784
• Monoisotopic Mass: 333.0437713
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OCC)NC(=O)CCl
• InChI: InChI=1S/C13H16ClNO5S/c1-4-19-12(17)9-7(3)10(13(18)20-5-2)21-11(9)15-8(16)6-14/h4-6H2,1-3H3,(H,15,16)
• InChIKey: AOFYGAIXNQKIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate; Diethyl 5-[(chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

Database IDs

• CAS Number: 146381-87-5
• MDL Number: MFCD00414318
• PubChem SID: 160990172
• PubChem CID: 739580

CALCULATED PROPERTIES

• Acid pKa: 9.702613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7111428
• LogD (pH = 7.4): 3.7091181
• Log P: 3.7111685
• Molar Refractivity: 80.313 cm^3
• Polarizability: 30.25049 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.602

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%