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

• ChemBase ID: 258412
• Molecular Formular: C15H20ClNO5S
• Molecular Mass: 361.841
• Monoisotopic Mass: 361.07507143
• SMILES: c1(c(sc(c1C)C(=O)OCC)NC(=O)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OC(C)(C)C)NC(=O)CCl
• InChI: InChI=1S/C15H20ClNO5S/c1-6-21-14(20)11-8(2)10(13(19)22-15(3,4)5)12(23-11)17-9(18)7-16/h6-7H2,1-5H3,(H,17,18)
• InChIKey: NPPZNSLYLFYOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD11839804
• PubChem SID: 164314322
• PubChem CID: 39870564

CALCULATED PROPERTIES

• Acid pKa: 9.701419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.408294
• LogD (pH = 7.4): 4.4062643
• Log P: 4.4083204
• Molar Refractivity: 89.37 cm^3
• Polarizability: 33.885433 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.31

Product Information

• Purity: 95%