![(4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione structure](/static/products/116/1164553-12-1.png)
(4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
TL;DR: (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione (CAS 1164553-12-1) is a chemical compound with molecular formula C22H22N2O4S and molecular weight 410.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
Also Known As: (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione, (E)-2-(3,4-dimethylphenyl)-4-(((1,1-dioxidotetrahydrothiophen-3-yl)amino)methylene)isoquinoline-1,3(2H,4H)-dione, 2-(3,4-Dimethyl-phenyl)-4-[1-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-meth-(E)-ylidene]- 4H-isoquinoline-1,3-dione, 2-(3,4-dimethylphenyl)-4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]isoquinoline-1,3-dione
| Molecular Formula | C22H22N2O4S |
|---|---|
| Molecular Weight | 410.13 g/mol |
| LogP | 2.91914 |
| Topological Polar Surface Area | 88.73 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 410.13004 |
| Heavy Atoms | 29 |
| Complexity | 1306.3722 |
Chemical Identifiers
| CAS Number | 1164553-12-1 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N2C(=C(C3=CC=CC=C3C2=O)C=NC4CCS(=O)(=O)C4)O)C |
Product Overview
(4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione (CAS 1164553-12-1), with molecular formula C22H22N2O4S and molecular weight 410.13 g/mol. IUPAC: 2-(3,4-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.
Chemical Property Profile of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
Property Insights of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
The XLogP value of 2.91914 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione. The TPSA of 88.73 Ų falls within the moderate polarity range, balancing permeability and solubility for (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione. Following Lipinski's Rule of Five, (4E)-2-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
The CAS number of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is 1164553-12-1.
What is the molecular formula of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
The molecular formula of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is C22H22N2O4S.
What is the molecular weight of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
The molecular weight of (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione is 410.13 g/mol.
Where can I buy (4E)-2-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
You can request a quote for (4E)-2-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione?
Yes, KEHONG BIO provides custom synthesis services for (4E)-2-(3,4-dimethylphenyl)-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.