![2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one structure](/static/products/850/850803-85-9.png)
2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
TL;DR: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one (CAS 850803-85-9) is a chemical compound with molecular formula C25H22N4O4S3 and molecular weight 538.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
Also Known As: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one, (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one, (Z)-5-((2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene)-3-(1,1-dioxidotetrahydrothiophen-3-yl)-2-thioxothiazolidin-4-one
| Molecular Formula | C25H22N4O4S3 |
|---|---|
| Molecular Weight | 538.08 g/mol |
| LogP | 2.6455 |
| Topological Polar Surface Area | 92.06 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 538.0803 |
| Heavy Atoms | 36 |
| Complexity | 1629.7487 |
Chemical Identifiers
| CAS Number | 850803-85-9 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1N2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)N5CCC6=CC=CC=C6C5)/SC2=S |
Product Overview
2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one (CAS 850803-85-9), with molecular formula C25H22N4O4S3 and molecular weight 538.08 g/mol. IUPAC: (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
Chemical Property Profile of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
Property Insights of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
The XLogP value of 2.6455 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one. The TPSA of 92.06 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one. Following Lipinski's Rule of Five, 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one?
The CAS number of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one is 850803-85-9.
What is the molecular formula of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one?
The molecular formula of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one is C25H22N4O4S3.
What is the molecular weight of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one?
The molecular weight of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one is 538.08 g/mol.
Where can I buy 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one?
You can request a quote for 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{(Z)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.