4-ethyl 2-prop-2-en-1-yl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 232074
• Molecular Formular: C14H16ClNO5S
• Molecular Mass: 345.79854
• Monoisotopic Mass: 345.0437713
• SMILES: c1(c(c(c(s1)C(=O)OCC=C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: C=CCOC(=O)c1sc(c(c1C)C(=O)OCC)NC(=O)CCl
• InChI: InChI=1S/C14H16ClNO5S/c1-4-6-21-14(19)11-8(3)10(13(18)20-5-2)12(22-11)16-9(17)7-15/h4H,1,5-7H2,2-3H3,(H,16,17)
• InChIKey: YOFMEQOUFWTHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 2-prop-2-en-1-yl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 4-ethyl 2-prop-2-en-1-yl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 5-(2-Chloro-acetylamino)-3-methyl-thiophene-2,4-dicarboxylic acid 2-allyl ester 4-ethyl ester

Database IDs

• MDL Number: MFCD04621693
• PubChem SID: 164287984
• PubChem CID: 2394022

CALCULATED PROPERTIES

• Acid pKa: 9.702132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0855846
• LogD (pH = 7.4): 4.0835576
• Log P: 4.0856104
• Molar Refractivity: 84.7271 cm^3
• Polarizability: 31.814667 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.847

Product Information

• Purity: 95%