Thiaellipticine

Base Information

• Chemical Name: Thiaellipticine
• CAS No.: 21339-68-4
• Molecular Formula: C17H13NS
• Molecular Weight: 263.363
• NSC Number: 119686
• DSSTox Substance ID: DTXSID30297961
• Nikkaji Number: J1.753.586B
• Wikidata: Q82039492
• ChEMBL ID: CHEMBL2000217
• Mol file: 21339-68-4.mol

Synonyms:THIAELLIPTICINE;NSC119686;21339-68-4;Thiallipticine;NCIMech_000284;CHEMBL2000217;DTXSID30297961;CCG-35266;[1]Benzothieno[2, 5,11-dimethyl-;NSC-119686;NCI60_000464;PD011725

Chemical Property of Thiaellipticine

Chemical Property:

• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 263.07687059
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C=CN=CC2=C(C3=C1SC4=CC=CC=C43)C

Technology Process of Thiaellipticine

There total 2 articles about Thiaellipticine 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: 41.0%

5,8-dimethyl-6-(phenylsulfanyl)isoquinolin-7-amine (186145-04-0) → 6-thiaellipticine (21339-68-4) + 5-methyl-4-(phenylsulfanyl)-3H-pyrazolo[3,4-h]isoquinoline

Guidance literature:

With sodium nitrite; In acetic acid;

DOI:10.1039/cc9960002711

Reference yield: 12.0%

3-ethyl-2-<α-hydroxy-α-(4-pyridyl)ethyl>benzothiophene (82351-79-9) → 5-methylbenzothieno<2,3-g>isoquinoline (25121-97-5) + 6-thiaellipticine (21339-68-4) + 4-[1-(3-Ethyl-benzo[b]thiophen-2-yl)-ethyl]-pyridine (82351-91-5)

Guidance literature:

at 400 ℃; for 0.116667h;

DOI:10.1021/jo00139a043

Reference yield:

6-thiaellipticine (21339-68-4) → 6-Thia-ellipticin-sulfon-N-oxid, 5,11-Dimethyl-benzothieno<2,3-g>isochinolin-2,6,6-trioxid (23018-37-3)

Guidance literature:

With 4-nitroperbenzoic acid; In 1,2-dichloro-ethane; Heating;

upstream raw materials:

3-ethyl-2-<α-hydroxy-α-(4-pyridyl)ethyl>benzothiophene

5,8-dimethyl-6-(phenylsulfanyl)isoquinolin-7-amine

Downstream raw materials:

6-Thia-ellipticin-sulfon-N-oxid, 5,11-Dimethyl-benzothieno<2,3-g>isochinolin-2,6,6-trioxid

6-Thia-ellipticin-sulfon, 5,11-Dimethyl-benzothieno<2,3-g>isochinolin-6,6-dioxid

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