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

Base Information

• Chemical Name: 3-phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 42076-13-1
• Molecular Formula: C16H14N2OS2
• Molecular Weight: 314.432
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90353658
• Nikkaji Number: J359.390H
• Wikidata: Q82131367
• Mol file: 42076-13-1.mol

Synonyms:42076-13-1;2-Mercapto-3-phenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;3-phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;2-mercapto-3-phenyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one;3-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;3-phenyl-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;CBMicro_034955;Oprea1_559946;Oprea1_568802;Oprea1_631867;DTXSID90353658;MFCD00413462;STK346874;STL024091;AKOS000115880;AKOS000269263;AS-73777;BIM-0035102.P001;CS-0116966;EN300-03000;AB00099229-01;A913402;AG-205/32620021;SR-01000399681;SR-01000399681-1;Z55663713;F0239-0711;F0796-0002;2-Mercapto-3-phenyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidin-4(3H)-one;4-PHENYL-5-SULFANYL-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),5-TRIEN-3-ONE;4-phenyl-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-phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• Vapor Pressure: 4.99E-11mmHg at 25°C
• Refractive Index: 1.75
• Boiling Point: 522.9°Cat760mmHg
• Flash Point: 270°C
• PSA: 101.93000
• Density: 1.45g/cm³
• LogP: 3.61470
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 314.05475542
• Heavy Atom Count: 21
• Complexity: 450

Purity/Quality:

97% ^*data from raw suppliers

2-Mercapto-3-phenyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one 95%+ ^*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)C4=CC=CC=C4
• Uses: 2-Mercapto-3-phenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one exibits antimicrobial activity like other thienopyrimidine derivatives.

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

There total 28 articles about 3-phenyl-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: 97.0%

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea (42076-12-0) → 3-phenyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]-pyrimidin-4-one (42076-13-1)

Guidance literature:

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

Reference yield: 87.0%

phenyl isothiocyanate (103-72-0) + 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid (5936-58-3) → 3-phenyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]-pyrimidin-4-one (42076-13-1)

Guidance literature:

With acetic acid; at 120 ℃; for 0.333333h; Microwave irradiation;

DOI:10.13005/ojc/300209

Reference yield: 71.0%

phenyl isothiocyanate (103-72-0) + 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (4815-28-5) → 3-phenyl-2-thio-4-oxo-3,4,5,6,7,8-hexahydrobenzothieno<2,3-d>pyrimidine (42076-13-1)

Guidance literature:

With triethylamine; In ethanol; for 6h; Heating;

DOI:10.1002/hc.10179

upstream raw materials:

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

methyl N-phenyldithiocarbamate

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

4-Imino-3-phenyl-3,4,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione

Downstream raw materials:

2-carboxymethylthio-3-phenyl-5,6-tetramethylenethieno<2,3-d>pyrimidine-4(3H)-one

3a-Ethoxy-2,4-diphenyl-3a,4,6,7,8,9-hexahydro-3,10-dithia-4,10b-diaza-cyclopenta[a]fluorene-1,5-dione

3-phenyl-5,6,7,8-tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dione

2-[2-(4-bromo-phenyl)-2-oxo-ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one