3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Base Information

• Chemical Name: 3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
• CAS No.: 59898-68-9
• Molecular Formula: C17H16N2OS2
• Molecular Weight: 328.459
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30353995
• Wikidata: Q82131903
• Mol file: 59898-68-9.mol

Synonyms:59898-68-9;3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;3-benzyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-benzyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;3-Benzyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one;3-benzyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-benzyl-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;Oprea1_249622;Oprea1_512330;Oprea1_768499;DTXSID30353995;MFCD01647582;STK721952;STL282752;AKOS000116424;AKOS000510425;LS-08394;UPCMLD0ENAT0507-2290:001;EN300-03355;AK-968/15359029;Z55663725;3-Benzyl-2-sulfanylidene-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;4-BENZYL-5-SULFANYL-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),5-TRIEN-3-ONE;4-benzyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Chemical Property of 3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Chemical Property:

• Vapor Pressure: 5.91E-12mmHg at 25°C
• Refractive Index: 1.729
• Boiling Point: 545.5°C at 760 mmHg
• Flash Point: 283.7°C
• PSA: 101.93000
• Density: 1.41g/cm³
• LogP: 3.67380
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.07040549
• Heavy Atom Count: 22
• Complexity: 464

Purity/Quality:

4-Benzyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one ^*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)NC(=S)N(C3=O)CC4=CC=CC=C4

Technology Process of 3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

There total 7 articles about 3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one 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: 96.0%

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-benzylthiourea (59898-53-2) → 3-benzyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (59898-68-9)

Guidance literature:

N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-benzylthiourea; With potassium hydroxide; In ethanol; Heating;

With acetic acid;

DOI:10.1023/B:COHC.0000003515.53486.4d

Reference yield: 38.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + Benzyl isothiocyanate (622-78-6) → 2-mercapto-3-benzyl-4-oxo-5,6-tetramethylenothieno<2,3-d>pyrimidine (59898-68-9)

Guidance literature:

With sodium hydroxide; at 160 - 180 ℃; for 15h;

Reference yield:

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-benzylthiourea (59898-53-2) → 2-mercapto-3-benzyl-4-oxo-5,6-tetramethylenothieno<2,3-d>pyrimidine (59898-68-9)

Guidance literature:

With hydrogenchloride; In ethanol; Heating;

DOI:10.1002/jps.2600650507

upstream raw materials:

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

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

Benzyl isothiocyanate

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

Downstream raw materials:

(3-benzyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid ethyl ester

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