2-Propenethioamide, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)-

Base Information

• Chemical Name: 2-Propenethioamide, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)-
• CAS No.: 95877-09-1
• Molecular Formula: C11H10N2O2S
• Molecular Weight: 234.279
• DSSTox Substance ID: DTXSID40425410
• Nikkaji Number: J1.713.402G

Synonyms:DTXSID40425410;AKOS001145102;95877-09-1;SR-01000239138;SR-01000239138-1;(2e)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)thioacrylamide;2-Propenethioamide, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)-

Chemical Property of 2-Propenethioamide, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)-

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.04629874
• Heavy Atom Count: 16
• Complexity: 345

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C=C(C#N)C(=S)N)O
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C(\C#N)/C(=S)N)O

Technology Process of 2-Propenethioamide, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)-

There total 2 articles about 2-Propenethioamide, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)- 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:

Cyanothioacetamide (7357-70-2) + vanillin (121-33-5,8014-42-4) → 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide (95877-09-1)

Guidance literature:

With 4-methyl-morpholine; In ethanol; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/ml400226s

Reference yield:

→ 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide (95877-09-1)

Guidance literature:

aus Acetamid (I), Vanillin;

Reference yield: 71.0%

4-methyl-morpholine (109-02-4) + 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide (95877-09-1) + N-phenylacetoacetamide (102-01-2,98624-45-4) → N-methylmorpholinium 5-(anilinocarbonyl)-3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-2-thiolate (1448816-20-3)

Guidance literature:

In ethanol; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1021/ml400226s

upstream raw materials:

Cyanothioacetamide

vanillin

Downstream raw materials:

Acetic acid (2S,3R,4S,5R,6R)-4,5-diacetoxy-6-acetoxymethyl-2-[5-acetyl-3-cyano-4-(4-hydroxy-3-methoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-tetrahydro-pyran-3-yl ester

Acetic acid (2S,3R,4S,5S,6R)-4,5-diacetoxy-6-acetoxymethyl-2-[5-acetyl-3-cyano-4-(4-hydroxy-3-methoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-tetrahydro-pyran-3-yl ester

5-Cyano-4-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-6-((2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-ylsulfanyl)-nicotinic acid ethyl ester

5-Cyano-4-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-6-((2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-ylsulfanyl)-nicotinic acid ethyl ester

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