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

Base Information

• Chemical Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
• CAS No.: 112672-69-2
• Molecular Formula: C12H12N2O3S2
• Molecular Weight: 296.37
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20355221
• Wikidata: Q82133978
• Mol file: 112672-69-2.mol

Synonyms:112672-69-2;(4-OXO-3,4,5,6,7,8-HEXAHYDRO-BENZO[4,5]THIENO[2,3-D ]PYRIMIDIN-2-YLSULFANYL)-ACETIC ACID;2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid;[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetic acid;MFCD01116826;[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid;(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid;DTXSID20355221;STK720098;AKOS000269248;BS-36855;CS-0325229;EU-0070570;2-((4-Hydroxy-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetic acid;2-((4-Oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetic acid;2-((4-Oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)aceticacid;2-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid

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

Chemical Property:

• Boiling Point: 587.5±60.0 °C(Predicted)
• PKA: 2.94±0.10(Predicted)
• PSA: 136.59000
• Density: 1.73g/cm³
• LogP: 2.04010
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 296.02893460
• Heavy Atom Count: 19
• Complexity: 441

Purity/Quality:

97% ^*data from raw suppliers

[(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)SCC(=O)O
• Uses: [(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetic Acid is used in preparation of tetrahydrobenzothienopyrimidines via multi-step reactions of aminocarboxamidotetrahydrobenzothiophenes their antimicrobial activity.

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

There total 6 articles about 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[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: 90.0%

Iodoacetic acid (64-69-7) + Potassium; 4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-thiolate (53162-03-1) → (4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (112672-69-2)

Guidance literature:

With potassium hydroxide; In ethanol; for 2h; Heating;

Reference yield: 90.0%

Potassium; 4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-thiolate (53162-03-1) + chloroacetic acid (79-11-8) → (4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (112672-69-2)

Guidance literature:

With potassium hydroxide; In ethanol; for 2h; Heating;

Reference yield: 75.0%

4-oxo-2-thioxo-1,2,3,4,5,6,7,8-octahydrobenzothieno<2,3-d>pyrimidine (38201-60-4) + chloroacetic acid (79-11-8) → (4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid (112672-69-2)

Guidance literature:

With sodium acetate; In acetic acid; for 6h; Heating;

DOI:10.1080/10426500307912

upstream raw materials:

Iodoacetic acid

Potassium; 4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-thiolate

chloroacetic acid

4-oxo-2-thioxo-1,2,3,4,5,6,7,8-octahydrobenzothieno<2,3-d>pyrimidine

Downstream raw materials:

(6R,7R)-3-Acetoxymethyl-8-oxo-7-[2-(4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetylamino]-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

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