12-Ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

Base Information

• Chemical Name: 12-Ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• CAS No.: 6141-55-5
• Molecular Formula: C₁₅H₁₂N₂
• Molecular Weight: 220.274
• DSSTox Substance ID: DTXSID00387368
• Mol file: 6141-55-5.mol

Synonyms:CBMicro_018087;6141-55-5;12-Ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one;6-ethyl-6-methyl-3-(2-methylprop-2-en-1-yl)-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one;ChemDiv1_006162;Oprea1_117604;Oprea1_457625;HMS604I02;DTXSID00387368;SKTGCYOHIAWVCY-UHFFFAOYSA-N;CCG-14345;STK003293;STL036318;AKOS003602561;AKOS003604165;BIM-0017963.P001;AK-968/12383418;6-ethyl-6-methyl-3-(2-methylprop-2-en-1-yl)-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

Chemical Property of 12-Ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 336.09662023
• Heavy Atom Count: 22
• Complexity: 524

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1(CC2=C(CO1)SC3=C2C(=O)N(C(=S)N3)CC(=C)C)C

Technology Process of 12-Ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

There total 2 articles about 12-Ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-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:

3'a,4',7',7'a,10,11-hexahydro-5',7'-dimethylspiro[5H-dibenzo[a,d]cycloheptene-5,3'-(3'H-indazole)]-4,7-dione (161157-05-7) → 2,5-Dimethyl-1,4-benzoquinone (137-18-8) + 5-diazo-10,11-dihydro-5H-dibenzo[a,d]cycloheptene (6141-55-5) + C23H20O2

Guidance literature:

In benzene-d6; at 50 ℃; Rate constant; Equilibrium constant; Thermodynamic data; var. solvent, temp., ΔH(excit.), ΔS(excit.);

DOI:10.1039/c39940002787

Reference yield:

C23H20N2O2 → 2,5-Dimethyl-1,4-benzoquinone (137-18-8) + 5-diazo-10,11-dihydro-5H-dibenzo[a,d]cycloheptene (6141-55-5) + C23H20O2

Guidance literature:

In benzene-d6; at 50 ℃; Rate constant; Thermodynamic data; ΔG(excit.);

DOI:10.1039/c39950001937

Reference yield: 91.0%

4-Phenyl-1,2,4-triazolidine-3,5-dione (4233-33-4) + 5-diazo-10,11-dihydro-5H-dibenzo[a,d]cycloheptene (6141-55-5) → 2-(10,11-Dihydro-5H-dibenzocyclohepten-5-ylio)-3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-id (79532-58-4)

Guidance literature:

In benzene; for 5h; Ambient temperature;

upstream raw materials:

3'a,4',7',7'a,10,11-hexahydro-5',7'-dimethylspiro[5H-dibenzo[a,d]cycloheptene-5,3'-(3'H-indazole)]-4,7-dione

Downstream raw materials:

dibenzosuberane

10,10’,11,11’-tetrahydro-5H,5’H-5,5’-bidibenzo[a,d][7]annulene

phenylspirocycloheptene>

10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one

Refernces

• 1、 Oshima, Takumi,Nagai, Toshikazu. "1,3-Dipolar Cycloreversion of the 1-Pyrazoline from 5-Diazo-10,11-dihydro-5H-dibenzocycloheptene and 2,5-Dimethyl-1,4-benzoquinone". . p. 2787 - 2788. Retrieved 2007/10/02.