Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• CAS No.: 308831-94-9
• Molecular Formula: C₂₄H₂₂F₂N₂O₆S
• Molecular Weight: 504.511
• European Community (EC) Number: 840-148-0
• DSSTox Substance ID: DTXSID301108854
• Nikkaji Number: J3.363.057C
• Mol file: 308831-94-9.mol

Synonyms:308831-94-9;ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate;C24H22F2N2O6S;MFCD31806862;ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate;Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate;Ethyl2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate;Ethyl 2-[(2,6-Difluorobenzyl)(ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate;ethyl 2-{[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino}-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate;SCHEMBL6645126;DTXSID301108854;AKOS037649066;BS-16479;SY249992;DB-141991;CS-0137622;D80629

Chemical Property of Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

Chemical Property:

• Boiling Point: 623.4±55.0 °C(Predicted)
• Density: 1.362±0.06 g/cm3(Predicted)
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 504.11666392
• Heavy Atom Count: 35
• Complexity: 738

Purity/Quality:

99.9% ^*data from raw suppliers

Ethyl2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC

Technology Process of Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

There total 6 articles about Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester (308831-93-8) + 2,6-difluorobenzyl chloride (697-73-4) → 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester (308831-94-9)

Guidance literature:

With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 20 ℃; for 44h;

DOI:10.1021/jm200216q

Reference yield:

2-Amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester (174072-89-0) → 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester (308831-94-9)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene / 12 h / Reflux

2: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 44 h / 20 °C

With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; toluene;

DOI:10.1021/jm200216q

Reference yield:

1-(4-nitrophenyl)propan-2-one (5332-96-7) → 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester (308831-94-9)

Guidance literature:

Multi-step reaction with 4 steps

1: oenanthic acid; benzylamine / toluene / 12 h / 130 °C

2: sulfur; diethylamine / ethanol / 3.25 h / 65 °C

3: pyridine / dichloromethane / 2 h / 25 °C

4: potassium iodide; potassium carbonate / N,N-dimethyl-formamide / 12 h / 25 °C

With pyridine; oenanthic acid; potassium carbonate; sulfur; diethylamine; benzylamine; potassium iodide; In ethanol; dichloromethane; N,N-dimethyl-formamide; toluene;

upstream raw materials:

2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester

2,6-difluorobenzyl chloride

2-Amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester

1-(4-nitrophenyl)propan-2-one

Downstream raw materials:

4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylic acid ethyl ester

ethyl 2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-4-{[(2-methoxyethyl)(methyl)amino]methyl}-5-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 5-(4-aminophenyl)-2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-4-{[(2-methoxyethyl)(methyl)amino]methyl}thiophene-3-carboxylate

ethyl 2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-5-{4-[(methoxycarbamoyl)amino]phenyl}-4-{[(2-methoxyethyl)(methyl)amino]methyl}thiophene-3-carboxylate