Methyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

Base Information

• Chemical Name: Methyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
• CAS No.: 312625-73-3
• Molecular Formula: C₂₀H₂₀N₂O₄S₂
• Molecular Weight: 416.522
• DSSTox Substance ID: DTXSID901110192
• ChEMBL ID: CHEMBL245458
• Mol file: 312625-73-3.mol

Synonyms:312625-73-3;methyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate;methyl {[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate;ChemDiv1_003674;Oprea1_317486;Oprea1_525682;CHEMBL245458;HMS597G22;DTXSID901110192;STK325596;AKOS000549974;CCG-106677;AJ-292/13095754;SR-01000434022;SR-01000434022-1;Z18579288;methyl {[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]thio}acetate;Methyl 2-[[3,4,5,6,7,8-hexahydro-3-(4-methoxyphenyl)-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]acetate

Chemical Property of Methyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 416.08644947
• Heavy Atom Count: 28
• Complexity: 636

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)OC)SC4=C3CCCC4

Technology Process of Methyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

There total 5 articles about Methyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate 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: 79.0%

2-mercapto-3-p-methoxypheny-5,6-tetramethylenethieno[2,3-d]pyrimidin-4-one (65234-02-8) → [3-(4-methoxy-phenyl)-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid methyl ester (312625-73-3)

Guidance literature:

With potassium hydroxide; In ethanol;

DOI:10.1016/j.bmcl.2006.11.056

Reference yield: 79.0%

→ [3-(4-methoxy-phenyl)-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid methyl ester (312625-73-3)

Guidance literature:

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) → [3-(4-methoxy-phenyl)-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid methyl ester (312625-73-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / ethanol / Heating

2: 78 percent / HCl / ethanol / Heating

3: 79 percent / KOH / aq. ethanol

With hydrogenchloride; potassium hydroxide; In ethanol;

DOI:10.1016/j.bmcl.2006.11.056

upstream raw materials:

2-mercapto-3-p-methoxypheny-5,6-tetramethylenethieno[2,3-d]pyrimidin-4-one

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-p-methoxyphenylthiourea

4-Methoxyphenyl isothiocyanate

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