![(4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione structure](/static/products/892/892634-75-2.png)
(4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
TL;DR: (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione (CAS 892634-75-2) is a chemical compound with molecular formula C21H16ClF3N2O4S and molecular weight 484.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
Also Known As: (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione, (E)-2-(2-chloro-5-(trifluoromethyl)phenyl)-4-(((1,1-dioxidotetrahydrothiophen-3-yl)amino)methylene)isoquinoline-1,3(2H,4H)-dione, 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]isoquinoline-1,3-dione
| Molecular Formula | C21H16ClF3N2O4S |
|---|---|
| Molecular Weight | 484.05 g/mol |
| LogP | 3.9745 |
| Topological Polar Surface Area | 88.73 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 484.04715 |
| Heavy Atoms | 32 |
| Complexity | 1415.0376 |
Chemical Identifiers
| CAS Number | 892634-75-2 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1N=CC2=C(N(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)C(F)(F)F)Cl)O |
Product Overview
(4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione (CAS 892634-75-2), with molecular formula C21H16ClF3N2O4S and molecular weight 484.05 g/mol. IUPAC: 2-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.
Chemical Property Profile of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
Property Insights of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
The XLogP value of 3.9745 indicates that (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.73 Ų falls within the moderate polarity range, balancing permeability and solubility for (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione. Following Lipinski's Rule of Five, (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
The CAS number of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is 892634-75-2.
What is the molecular formula of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
The molecular formula of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is C21H16ClF3N2O4S.
What is the molecular weight of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
The molecular weight of (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is 484.05 g/mol.
Where can I buy (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
You can request a quote for (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
Yes, KEHONG BIO provides custom synthesis services for (4E)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.