Thiosildenafil

Base Information

• Chemical Name: Thiosildenafil
• CAS No.: 479073-79-5
• Molecular Formula: C22H30N6O3S2
• Molecular Weight: 490.642
• UNII: HRL3FWK7XV
• DSSTox Substance ID: DTXSID30197336
• Nikkaji Number: J2.191.018J
• Wikidata: Q27280067
• Mol file: 479073-79-5.mol

Synonyms:5-(2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl)-1-methyl-3-propyl-4H-pyrazolo(4,3-d)pyrimidine-7-thione;thiosildenafil

Chemical Property of Thiosildenafil

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 172-174?C
• Boiling Point: 676.064°C at 760 mmHg
• PKA: 5.97±0.42(Predicted)
• Flash Point: 362.671°C
• PSA: 136.82000
• Density: 1.398g/cm³
• LogP: 3.93680
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly, Heated)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 490.18208119
• Heavy Atom Count: 33
• Complexity: 840

Purity/Quality:

NLT 98% ^*data from raw suppliers

Thiosildenafil ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
• Description: Thiosildenafil is a derivative of the phosphodiesterase 5 (PDE5) inhibitor sildenafil .
• Uses: Sildenafil, marketed under the trade name Viagra?, is a potent cGMP-specific phosphodiesterase inhibitor that is highly selective for PDE5. While most notable for its use in the treatment of erectile dysfunction, sildenafil’s vasorelaxant properties have also been used to control vascular tone in pulmonary arterial hypertension and high-altitude pulmonary edema associated with altitude sickness. Thiosildenafil is a derivative of sildenafil that has been found as an adulterant in dietary supplements advertising sexual enhancement for men. The biological characteristics of thiosildenadil have not been reported.[Cayman Chemical] An analog of Sildenafil; a novel pyrazolopyrimidinethiones as PDE5 inhibitor. An analog of labelled Sildenafil; a novel pyrazolopyrimidinethiones as PDE5 inhibitor.

Technology Process of Thiosildenafil

There total 2 articles about Thiosildenafil 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: 90.3%

1-methyl-piperazine (109-01-3) + 2-(2-ethoxy)-phenyl-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-thione (479074-06-1) → 5-[2-ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-1-methyl-3-propyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidine-7-thione (479073-79-5)

Guidance literature:

2-(2-ethoxy)-phenyl-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-thione; With chlorosulfonic acid; thionyl chloride; at 20 ℃; Cooling with ice;

1-methyl-piperazine; In ethanol; at 20 ℃;

DOI:10.1111/bph.14377

Reference yield:

5-(2-ethoxy)-phenyl-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-one (139756-21-1) → 5-[2-ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-1-methyl-3-propyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidine-7-thione (479073-79-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Lawessons reagent / toluene / 2 h / Reflux

2.1: chlorosulfonic acid; thionyl chloride / 20 °C / Cooling with ice

2.2: 20 °C

With Lawessons reagent; chlorosulfonic acid; thionyl chloride; In toluene;

DOI:10.1111/bph.14377

Reference yield: 97.0%

5-[2-ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-1-methyl-3-propyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidine-7-thione (479073-79-5) + citric acid (77-92-9,906507-37-7) → KJH-1002

Guidance literature:

With thionyl chloride; In water; acetone; for 1.5h; Reflux;

DOI:10.1111/bph.14377

upstream raw materials:

5-(2-ethoxy)-phenyl-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-one

1-methyl-piperazine

2-(2-ethoxy)-phenyl-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-thione

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