Methyl 2-benzoyl-6,7-dihydrobenzo[b]thiophene-5-carboxylate

Base Information

• Chemical Name: Methyl 2-benzoyl-6,7-dihydrobenzo[b]thiophene-5-carboxylate
• CAS No.: 112101-62-9
• Molecular Formula: C17H14O3S
• Molecular Weight: 298.362
• DSSTox Substance ID: DTXSID001188708

Synonyms:SCHEMBL9835131;DTXSID001188708;Methyl 2-benzoyl-6,7-dihydrobenzo[b]thiophene-5-carboxylate;112101-62-9

Chemical Property of Methyl 2-benzoyl-6,7-dihydrobenzo[b]thiophene-5-carboxylate

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 298.06636548
• Heavy Atom Count: 21
• Complexity: 451

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC2=C(CC1)SC(=C2)C(=O)C3=CC=CC=C3

Technology Process of Methyl 2-benzoyl-6,7-dihydrobenzo[b]thiophene-5-carboxylate

There total 4 articles about Methyl 2-benzoyl-6,7-dihydrobenzo[b]thiophene-5-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:

4-keto-4,5,6,7-tetrahydrothianaphthene (13414-95-4) → methyl 2-benzoyl-6,7-dihydrobenzothiophene-5-carboxylate (112101-62-9)

Guidance literature:

Multi-step reaction with 4 steps

1: 1.) NaH / 1.) DMF, r.t., 10 min, 2.) r.t., 90 min

2: NaBH₄ / methanol; tetrahydrofuran / 0.5 h / -15 °C

3: p-TsOH*H₂O / toluene / 0.5 h / Heating

4: 1.) AlCl₃ / 1.) CH₂Cl₂, 2.) CH₂Cl₂, -10 deg C

With sodium tetrahydroborate; aluminium trichloride; sodium hydride; toluene-4-sulfonic acid; In tetrahydrofuran; methanol; toluene;

DOI:10.1021/jm00126a020

Reference yield:

methyl 4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate (112101-60-7) → methyl 2-benzoyl-6,7-dihydrobenzothiophene-5-carboxylate (112101-62-9)

Guidance literature:

Multi-step reaction with 3 steps

1: NaBH₄ / methanol; tetrahydrofuran / 0.5 h / -15 °C

2: p-TsOH*H₂O / toluene / 0.5 h / Heating

3: 1.) AlCl₃ / 1.) CH₂Cl₂, 2.) CH₂Cl₂, -10 deg C

With sodium tetrahydroborate; aluminium trichloride; toluene-4-sulfonic acid; In tetrahydrofuran; methanol; toluene;

DOI:10.1021/jm00126a020

Reference yield:

4-Hydroxy-4,5,6,7-tetrahydro-benzo[b]thiophene-5-carboxylic acid methyl ester (209535-91-1) → methyl 2-benzoyl-6,7-dihydrobenzothiophene-5-carboxylate (112101-62-9)

Guidance literature:

Multi-step reaction with 2 steps

1: p-TsOH*H₂O / toluene / 0.5 h / Heating

2: 1.) AlCl₃ / 1.) CH₂Cl₂, 2.) CH₂Cl₂, -10 deg C

With aluminium trichloride; toluene-4-sulfonic acid; In toluene;

DOI:10.1021/jm00126a020

upstream raw materials:

4-keto-4,5,6,7-tetrahydrothianaphthene

methyl 4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate

4-Hydroxy-4,5,6,7-tetrahydro-benzo[b]thiophene-5-carboxylic acid methyl ester

Downstream raw materials:

sodium 2-(1-imidazolylphenylmethyl)-6,7-dihydrobenzothiophene-5-carboxylate

2-(1-imidazolylphenylmethyl)-4,5,6,7-tetrahydrobenzothiophene-5-carboxylic acid hydrochloride

methyl 2-(1-imidazolylphenylmethyl)-4,5,6,7-tetrahydrobenzothiophene-5-carboxylate

methyl 2-(1-imidazolylphenylmethyl)-6,7-dihydrobenzothiophene-5-carboxylate

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