2897-03-2

Usage

Explanation

The molecular formula represents the number of atoms of each element present in a molecule. In this case, the compound has 13 carbon atoms, 15 hydrogen atoms, 1 nitrogen atom, 1 oxygen atom, and 1 sulfur atom.

Explanation

A heterocyclic compound is a cyclic compound containing atoms of at least two different elements. In this case, the thiazepine ring contains carbon, sulfur, and nitrogen atoms.

Explanation

The thiazepine ring is a seven-membered ring that includes four carbon atoms, one sulfur atom, and one nitrogen atom.

Explanation

The tetrahydro-7-phenyl moiety is a part of the compound that consists of a six-membered ring with a phenyl group (a six-membered ring with alternating single and double carbon-carbon bonds) attached to it.

Explanation

The compound is used in the pharmaceutical industry due to its potential therapeutic properties, which means it may have beneficial effects in treating certain conditions.

Explanation

The compound is being developed for use in drugs that target neurological and psychiatric disorders, which are conditions affecting the brain and nervous system.

Heterocyclic Compound

Yes

Thiazepine Ring

Seven-membered ring

Tetrahydro-7-phenyl Moiety

Six-membered ring with a phenyl group attached

Pharmaceutical Industry Application

Potential therapeutic properties

Target Disorders

Neurological and psychiatric disorders

Upstream product

• 60-23-1 Cysteamine 
• 103-26-4 methyl cinnamate 
• 4192-77-2 ethyl cinnamate 
• 140-10-3 (E)-3-phenylacrylic acid 

Downstream Products

• 65922-92-1 2,3-Dihydro-7-phenyl-1,4-thiazepin-5(4H)-on 
• 73920-74-8 2,3,6,7-Tetrahydro-7-phenyl-1,4-thiazepin-5(4H)-on-1-oxid 
• 73920-81-7 6-Brom-2,3-dihydro-7-phenyl-1,4-thiazepin-5(4H)-on 
• 73920-79-3 6-Chlor-2,3-dihydro-7-phenyl-1,4-thiazepin-5(4H)-on 

Relevant academic research and scientific papers

Efficient synthesis of 1,4-thiazepanones and 1,4-thiazepanes as 3d fragments for screening libraries

1,4-Thiazepanes and 1,4-thiazepanones represent seven-membered ring systems with highly 3D character and are currently underrepresented in fragment screening libraries. A nuclear magnetic resonance (NMR) fragment screen identified 1,4-acylthiazepanes as new BET (bromodomain and extraterminal domain) bromodomain ligands; however, an efficient and readily diversified synthesis for library development has not been reported. Here we report a one-pot synthesis using α,β-unsaturated esters and 1,2-amino thiols to form 1,4-thiazepanones as precursors to 1,4-thiazepanes with high 3D character. This reaction proceeds in reasonable time (0.5-3 h) and in good yield and tolerates a broad scope of α,β-unsaturated esters. Several 1,4-thiazepanes were synthesized by a two-step transformation and were characterized as new BET bromodomain ligands using protein-observed 19F NMR. This synthesis should provide ready access to diverse 3D fragments for screening libraries.