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

Base Information

• Chemical Name: 2-[(3-Methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
• CAS No.: 59898-74-7
• Molecular Formula: C13H14N2O3S2
• Molecular Weight: 310.39
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10389671
• Wikidata: Q82185688
• Mol file: 59898-74-7.mol

Synonyms:59898-74-7;(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo-[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)acetic acid;BAS 01919912;2-((3-Methyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetic acid;2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid;DTXSID10389671;AKOS000269256;(3-Methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid;CS-0358326;(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid;[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro [1]benzothieno [2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid;2-((3-Methyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)aceticacid

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

Chemical Property:

• PSA: 125.73000
• LogP: 2.05050
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 310.04458466
• Heavy Atom Count: 20
• Complexity: 469

Purity/Quality:

98%min ^*data from raw suppliers

(3-Methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo-[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)acetic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C2=C(N=C1SCC(=O)O)SC3=C2CCCC3
• Uses: (3-Methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo-[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)acetic Acid can be used to prepare compounds for pharmacological screening.

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

There total 4 articles about 2-[(3-Methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[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:

2-(3-Methyl-thioureido)-4,5,6,7-tetrahydrobenzothiophen-3-carbonsaeureethylester (51486-13-6) → (3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (59898-74-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / Na / ethanol / 0.17 h / Heating

2: 1) KOH / 1) EtOH, boiling steam-bath 2) pH 7 is maintained by adding ethanolic KOH, 6h reflux

With potassium hydroxide; sodium; In ethanol;

Reference yield:

chloroacetic acid (79-11-8) + 3-methyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (38201-61-5) → (3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (59898-74-7)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1002/jps.2600650507

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) → (3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (59898-74-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 84 percent / acetic acid / Heating

2: 89 percent / Na / ethanol / 0.17 h / Heating

3: 1) KOH / 1) EtOH, boiling steam-bath 2) pH 7 is maintained by adding ethanolic KOH, 6h reflux

With potassium hydroxide; sodium; In ethanol; acetic acid;

upstream raw materials:

chloroacetic acid

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

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

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

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