40106-31-8

Basic information

• Product Name: 3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one;6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one;8-thia-4,6-diazatricyclo[7.5.0.0,]tetradeca-1(9),2(7),5-trien-3-one
• CAS NO: 40106-31-8
• Molecular Formula: C₁₁H₁₂N₂OS
• Molecular Weight: 220.29078
• Mol File: 40106-31-8.mol
• Article Data: 15

Chemical Properties

• Boiling Point: 491.9°Cat760mmHg
• Flash Point: 251.3°C
• Appearance: /
• Density: 1.51g/cm³
• Vapor Pressure: 8.06E-10mmHg at 25°C
• Refractive Index: 1.769
• CAS DataBase Reference: 3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one(40106-31-8)
• EPA Substance Registry System: 3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one(40106-31-8)

Safety Data

• Hazardous Substances Data: 40106-31-8(Hazardous Substances Data)

Usage

InChI:InChI=1/C11H12N2OS/c14-10-9-7-4-2-1-3-5-8(7)15-11(9)13-6-12-10/h6H,1-5H2,(H,12,13,14)

Upstream product

• 40106-12-5 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide 
• 122-51-0 orthoformic acid triethyl ester 
• 64-18-6 formic acid 
• 23917-22-8 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile 
• 40106-13-6 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester 
• 3473-63-0 formamidine acetic acid 
• 502-42-1 cycloheptanone 
• 77287-34-4 formamide 
• 350997-73-8 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid 
• 40106-58-9 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3- d]pyrimidine 

Downstream Products

• 40106-58-9 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3- d]pyrimidine 
• 1345512-69-7 N'-[(3-hydroxyphenyl)methylene]-(4-oxo-6,7,8,9-tetrahydro-5H-cyclohepta [4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)acetohydrazone 
• 1345512-71-1 N'-[(4-hydroxyphenyl)methylene]-(4-oxo-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)acetohydrazone 
• 462084-68-0 C₁₇H₁₆N₂OS 
• 1395225-34-9 C₁₇H₁₅FN₂OS 
• 847786-13-4 N-cyclopropyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine 
• 924121-98-2 4-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine 
• 379256-89-0 4-(4-phenylpiperazine-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine 

Relevant articles and documents

Cycloalkyl thienopyrimidinone compounds as well as preparation method and application thereof

The invention relates to a parent nucleus compound containing cycloalkyl[4,5]thieno[2,3-d]pyrimidin-4 (3H)-one, and the parent nucleus compound has the following structure shown in the specification,wherein R1, X, m and n are defined in the specification.

Subtle modifications to a thieno[2,3-d]pyrimidine scaffold yield negative allosteric modulators and agonists of the dopamine D2 receptor

We recently described a structurally novel series of negative allosteric modulators (NAMs) of the dopamine D2 receptor (D2R) based on thieno[2,3-d]pyrimidine 1, showing it can be structurally simplified to reveal low molecular weight, fragment-like NAMs that retain robust negative cooperativity, such as 3. Herein, we report the synthesis and functional profiling of analogues of 3, placing specific emphasis on examining secondary and tertiary amino substituents at the 4-position, combined with a range of substituents at the 5/6-positions (e.g. aromatic/aliphatic carbocycles). We identify analogues with diverse pharmacology at the D2R including NAMs with sub-μM affinity (9h) and, surprisingly, low efficacy partial agonists (9d and 9i).

Structure based design of selective SHP2 inhibitors by De novo design, synthesis and biological evaluation

SHP2 phosphatase, encoded by the PTPN11 gene, is a non-receptor PTP, which plays an important role in growth factor, cytokine, integrin, hormone signaling pathways, and regulates cellular responses, such as proliferation, differentiation, adhesion migrati