3-ethyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 3-ethyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 59898-66-7
• Molecular Formula: C₁₂H₁₄N₂OS₂
• Molecular Weight: 266.388
• Hs Code.: 2934999090
• NSC Number: 622290
• DSSTox Substance ID: DTXSID40208609
• Nikkaji Number: J359.389D
• ChEMBL ID: CHEMBL1454609

Synonyms:59898-66-7;3-ethyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-Ethyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;3-Ethyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one;(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-;3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;NSC622290;3-Ethyl-2,3,5,6,7,8-hexahydro-2-thioxo-(1)benzothieno(2,3-d)pyrimidin-4(1H)-one;Oprea1_530289;Oprea1_710124;MLS001212039;CHEMBL1454609;REGID_for_CID_713448;DTXSID40208609;HMS2821C24;BBL025855;CCG-18502;STK018000;STK721950;AKOS000266946;AKOS000268545;NSC-622290;NCGC00245176-01;SMR000515083;VS-08121;CS-0220054;EN300-05635;AK-968/11842174;SR-01000465270;SR-01000465270-1;Z55663720;F1408-0193;3-Ethyl-2-sulfanyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one;3-Ethyl-2,3,5,6,7,8-hexahydro-2-thioxo[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;3-Ethyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;3-ethyl-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;3-ethyl-2-thioxo-2,3,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(1H)-one;4-ETHYL-5-SULFANYL-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),5-TRIEN-3-ONE;4-ethyl-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-ethyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• Vapor Pressure: 1.69E-08mmHg at 25°C
• Boiling Point: 455.9°C at 760 mmHg
• Flash Point: 229.5°C
• PSA: 101.93000
• Density: 1.4g/cm³
• LogP: 2.64540
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 266.05475542
• Heavy Atom Count: 17
• Complexity: 360

Purity/Quality:

98%Min ^*data from raw suppliers

3-ETHYL-2-MERCAPTO-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3

Technology Process of 3-ethyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

There total 9 articles about 3-ethyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-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: 86.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + Ethyl isothiocyanate (542-85-8) → 3-ethyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (59898-66-7)

Guidance literature:

With sodium hydroxide; In N,N-dimethyl-formamide; for 3h;

DOI:10.1016/j.ejmech.2016.07.022

Reference yield: 43.0%

2-(3-ethyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (59898-51-0) → 3-Ethyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (59898-66-7)

Guidance literature:

With hydrogenchloride; In ethanol; for 24h; Heating;

DOI:10.1016/0223-5234(90)90128-P

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) → 3-Ethyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (59898-66-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 64 percent / ethanol / 6 h / Heating

2: 43 percent / HCl / ethanol / 24 h / Heating

With hydrogenchloride; In ethanol;

DOI:10.1016/0223-5234(90)90128-P

upstream raw materials:

2-(3-ethyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

cyclohexanone

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

Ethyl isothiocyanate

Downstream raw materials:

ethyl 2-((3-ethyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetate

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

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