{[3-(4-Methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid

Base Information

• Chemical Name: {[3-(4-Methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
• CAS No.: 59898-77-0
• Molecular Formula: C₁₉H₁₈N₂O₃S₂
• Molecular Weight: 386.496
• DSSTox Substance ID: DTXSID701112180
• ChEMBL ID: CHEMBL1332197

Synonyms:Oprea1_290136;Oprea1_459102;MLS000715107;CHEMBL1332197;DTXSID701112180;HMS1798J17;HMS2729C09;STK699004;AKOS000549909;NCGC00099425-01;59898-77-0;SMR000275086;SR-01000486098;SR-01000486098-1;{[3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid;2-[[3,4,5,6,7,8-Hexahydro-3-(4-methylphenyl)-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]acetic acid

Chemical Property of {[3-(4-Methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 386.07588479
• Heavy Atom Count: 26
• Complexity: 604

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)O)SC4=C3CCCC4

Technology Process of {[3-(4-Methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid

There total 2 articles about {[3-(4-Methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid 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:

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-p-tolylthiourea (59898-55-4) → (4-oxo-3-p-tolyl-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (59898-77-0)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl / ethanol / Heating

2: KOH / ethanol / Heating

With hydrogenchloride; potassium hydroxide; In ethanol;

DOI:10.1002/jps.2600650507

Reference yield:

2-thioxo-3-p-tolyl-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (59898-69-0) + chloroacetic acid (79-11-8) → (4-oxo-3-p-tolyl-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (59898-77-0)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1002/jps.2600650507

upstream raw materials:

2-thioxo-3-p-tolyl-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

chloroacetic acid

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

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