Ethyl 2-{[2-(methylcarbamoyl)phenyl]sulfanyl}benzoate

Base Information

• Chemical Name: Ethyl 2-{[2-(methylcarbamoyl)phenyl]sulfanyl}benzoate
• CAS No.: 62220-56-8
• Molecular Formula: C₁₇H₁₇NO₃S
• Molecular Weight: 315.393
• DSSTox Substance ID: DTXSID20507349
• Wikidata: Q82363525
• Mol file: 62220-56-8.mol

Synonyms:62220-56-8;Ethyl 2-{[2-(methylcarbamoyl)phenyl]sulfanyl}benzoate;SCHEMBL11636730;DTXSID20507349

Chemical Property of Ethyl 2-{[2-(methylcarbamoyl)phenyl]sulfanyl}benzoate

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 315.09291458
• Heavy Atom Count: 22
• Complexity: 388

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1SC2=CC=CC=C2C(=O)NC

Technology Process of Ethyl 2-{[2-(methylcarbamoyl)phenyl]sulfanyl}benzoate

There total 8 articles about Ethyl 2-{[2-(methylcarbamoyl)phenyl]sulfanyl}benzoate 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: 96.0%

2-carbethoxy-2'-chlorocarbonyldiphenyl sulfide (62220-53-5) + methylamine (74-89-5) → 2-carbethoxy-2'-<(methylamino)carbonyl>diphenyl sulfide (62220-56-8)

Guidance literature:

In 1,4-dioxane; water; for 1h;

DOI:10.1021/jo00321a020

Reference yield: 96.0%

→ 2-carbethoxy-2'-<(methylamino)carbonyl>diphenyl sulfide (62220-56-8)

Guidance literature:

Reference yield:

2,2'-thiodibenzoic acid (22219-02-9) → 2-carbethoxy-2'-<(methylamino)carbonyl>diphenyl sulfide (62220-56-8)

Guidance literature:

Multi-step reaction with 5 steps

1: thionyl chloride / 5 h / 60 °C

2: 0.5 h / Heating

3: 37 percent / KOH / ethanol / 96 h / Ambient temperature

4: 20.1 g / thionyl chloride

5: 96 percent / dioxane; H₂O / 1 h

With potassium hydroxide; thionyl chloride; In 1,4-dioxane; ethanol; water;

DOI:10.1021/jo00321a020

upstream raw materials:

2-carbethoxy-2'-chlorocarbonyldiphenyl sulfide

methylamine

2,2'-thiodibenzoic acid

2-carbethoxy-2'-carboxydiphenyl sulfide

Downstream raw materials:

2-(hydroxymethyl)-2'-<(methylamino)methyl>diphenyl sulfide

2-<<2-<(methylamino)methyl-d2>phenyl>thio>benzyl-α-α-d2 alcohol

6-benzyl-6,7-dihydro-6-methyl-5H-dibenzo<1,5>thiazocinium bromide

6-benzyl-6,7-dihydro-6-methyl-5H-dibenzo<1,5>thiazocinium-5,5,7,7-d4 bromide