2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 312585-66-3
• Molecular Formula: C₂₅H₂₁ClN₂O₃S₂
• Molecular Weight: 497.038
• European Community (EC) Number: 637-537-0
• DSSTox Substance ID: DTXSID401105760
• Mol file: 312585-66-3.mol

Synonyms:2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;312585-66-3;Salor-int l416177-1ea;BKBDDQCEOUZYNJ-UHFFFAOYSA-N;DTXSID401105760;STK830572;AKOS000510303;2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;AK-968/11841655;SR-01000428984;SR-01000428984-1;Z18579304;2-[2-(4-Chloro-phenyl)-2-oxo-ethylsulfanyl]-3-(4-methoxy-phenyl)-5,6,7,8-tetrahy;2-((2-(4-Chlorophenyl)-2-oxoethyl)thio)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one;2-[[2-(4-Chlorophenyl)-2-oxoethyl]thio]-5,6,7,8-tetrahydro-3-(4-methoxyphenyl)[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property of 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• Melting Point: 233-234 °C
• Boiling Point: 714.6±70.0 °C(Predicted)
• PKA: -0.12±0.20(Predicted)
• Density: 1.43±0.1 g/cm3(Predicted)
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 496.0682126
• Heavy Atom Count: 33
• Complexity: 765

Purity/Quality:

97% ^*data from raw suppliers

2-([2-(4-CHLOROPHENYL)-2-OXOETHYL]SULFANYL)-3-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=C(C=C4)Cl)SC5=C3CCCC5

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

There total 6 articles about 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-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: 78.0%

3-(4-Methoxy-phenyl)-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (65234-02-8) → 2-[2-(4-chloro-phenyl)-2-oxo-ethylsulfanyl]-3-(4-methoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (312585-66-3)

Guidance literature:

3-(4-Methoxy-phenyl)-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one; With potassium hydroxide; In ethanol; Heating;

4-ClC₆H₄COCH₂-Hal; In ethanol; at 20 ℃;

DOI:10.1023/B:COHC.0000003515.53486.4d

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) → 2-[2-(4-chloro-phenyl)-2-oxo-ethylsulfanyl]-3-(4-methoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (312585-66-3)

Guidance literature:

Multi-step reaction with 3 steps

1.1: ethanol / Heating

2.1: KOH / ethanol / Heating

2.2: 88 percent / aq. AcOH

3.1: KOH / ethanol / Heating

3.2: 78 percent / ethanol / 20 °C

With potassium hydroxide; In ethanol;

DOI:10.1023/B:COHC.0000003515.53486.4d

Reference yield:

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-p-methoxyphenylthiourea (65233-90-1) → 2-[2-(4-chloro-phenyl)-2-oxo-ethylsulfanyl]-3-(4-methoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (312585-66-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: KOH / ethanol / Heating

1.2: 88 percent / aq. AcOH

2.1: KOH / ethanol / Heating

2.2: 78 percent / ethanol / 20 °C

With potassium hydroxide; In ethanol;

DOI:10.1023/B:COHC.0000003515.53486.4d

upstream raw materials:

3-(4-Methoxy-phenyl)-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

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

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

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

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