2-mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Base Information

• Chemical Name: 2-mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
• CAS No.: 132605-19-7
• Molecular Formula: C10H10N2OS2
• Molecular Weight: 238.3292
• European Community (EC) Number: 847-470-0
• NSC Number: 622286
• DSSTox Substance ID: DTXSID60157665
• Nikkaji Number: J359.385A
• Mol file: 132605-19-7.mol

Synonyms:132605-19-7;2-mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one;2-Mercapto-3-methyl-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one;4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7-hexahydro-3-methyl-2-thioxo-;11-methyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one;3-methyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one;BRN 4188267;NSC622286;1,2,3,5,6,7-Hexahydro-3-methyl-2-thioxo-4H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one;Oprea1_538968;Oprea1_593278;DTXSID60157665;MFCD01571904;STK082698;STK722454;AKOS000269359;AKOS000549513;NSC-622286;LS-08781;CS-0307855;EU-0052083;EN300-09016;SR-01000524082;J-509763;SR-01000524082-1;Z55992924;3-methyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one;11-METHYL-10-SULFANYL-7-THIA-9,11-DIAZATRICYCLO[6.4.0.0(2),?]DODECA-1(8),2(6),9-TRIEN-12-ONE;11-methyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one

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

Chemical Property:

• Vapor Pressure: 1.36E-07mmHg at 25°C
• Boiling Point: 429.8°Cat760mmHg
• Flash Point: 213.8°C
• PSA: 101.93000
• Density: 1.52g/cm³
• LogP: 1.77240
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 238.02345529
• Heavy Atom Count: 15
• Complexity: 333

Purity/Quality:

97%min ^*data from raw suppliers

2-Mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C2=C(NC1=S)SC3=C2CCC3

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

There total 2 articles about 2-mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[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: 35.5%

Ethyl 2-(3-methylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (132605-03-9) → 3-Methyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (132605-19-7)

Guidance literature:

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

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

Reference yield:

ethyl 2-amino-4H,5H,6H-cyclopentenothiophene-3-carboxylate (4815-29-6) → 3-Methyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (132605-19-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / ethanol / 24 h / Heating

2: 35.5 percent / HCl / ethanol / 24 h / Heating

With hydrogenchloride; In ethanol;

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

upstream raw materials:

Ethyl 2-(3-methylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-amino-4H,5H,6H-cyclopentenothiophene-3-carboxylate

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