5H(1)-Benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-methoxyphenyl)-

Base Information

• Chemical Name: 5H(1)-Benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-methoxyphenyl)-
• CAS No.: 115091-89-9
• Molecular Formula: C₂₂H₁₈N₂O₃S
• Molecular Weight: 390.463
• DSSTox Substance ID: DTXSID00150958
• Nikkaji Number: J389.503C
• Wikidata: Q83017302
• Mol file: 115091-89-9.mol

Synonyms:BRN 4274415;5H(1)-Benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-methoxyphenyl)-;2,9-Dimethoxy-4-(4-methoxyphenyl)-5H-(1)benzothiopyrano(4,3-b)pyridine-3-carbonitrile;115091-89-9;DTXSID00150958;2,9-dimethoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile;LS-41446;5H-[1]benzothiopyrano[4,3-b]pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-methoxyphenyl)-;9-Methoxy-2-methoxy-4-[4-methoxyphenyl]-5H-[1]benzothiopyrano[4,3-b]pyridine-3-carbonitrile

Chemical Property of 5H(1)-Benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-methoxyphenyl)-

Chemical Property:

• Vapor Pressure: 3.35E-15mmHg at 25°C
• Boiling Point: 618°C at 760 mmHg
• Flash Point: 327.6°C
• Density: 1.35g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 390.10381361
• Heavy Atom Count: 28
• Complexity: 573

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2=C3CSC4=C(C3=NC(=C2C#N)OC)C=C(C=C4)OC

Technology Process of 5H(1)-Benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-methoxyphenyl)-

There total 3 articles about 5H(1)-Benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 2,9-dimethoxy-4-(4-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: 39.4%

methanol (67-56-1) + 6-Methoxy-3-[1-(4-methoxy-phenyl)-meth-(Z)-ylidene]-thiochroman-4-one (130689-04-2) + malononitrile (109-77-3) → 3,6-Dimethoxy-1-(4-methoxy-phenyl)-10H-9-thia-4-aza-phenanthrene-2-carbonitrile (115091-89-9)

Guidance literature:

With sodium hydroxide; for 16h;

DOI:10.1016/0223-5234(91)90033-J

Reference yield:

6-methoxy-2,3-dihydro-4H-thiochromen-4-one (13735-11-0) → 3,6-Dimethoxy-1-(4-methoxy-phenyl)-10H-9-thia-4-aza-phenanthrene-2-carbonitrile (115091-89-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 41.3 percent / HCl / ethanol

2: 39.4 percent / NaOH / 16 h

With hydrogenchloride; sodium hydroxide; In ethanol;

Reference yield:

4-methoxy-benzaldehyde (123-11-5) → 3,6-Dimethoxy-1-(4-methoxy-phenyl)-10H-9-thia-4-aza-phenanthrene-2-carbonitrile (115091-89-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 41.3 percent / HCl / ethanol

2: 39.4 percent / NaOH / 16 h

With hydrogenchloride; sodium hydroxide; In ethanol;

upstream raw materials:

methanol

6-Methoxy-3-[1-(4-methoxy-phenyl)-meth-(Z)-ylidene]-thiochroman-4-one

malononitrile

6-methoxy-2,3-dihydro-4H-thiochromen-4-one