![4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione structure](/static/products/896/896807-40-2.png)
4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
TL;DR: 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione (CAS 896807-40-2) is a chemical compound with molecular formula C21H20N2O4S and molecular weight 396.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
Also Known As: 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione, (4E)-4-{[(1,1-dioxidotetrahydrothiophen-3-yl)amino]methylidene}-2-(2-methylphenyl)isoquinoline-1,3(2H,4H)-dione, (E)-4-(((1,1-dioxidotetrahydrothiophen-3-yl)amino)methylene)-2-(o-tolyl)isoquinoline-1,3(2H,4H)-dione, 4-[1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-meth-(E)-ylidene]-2-o-tolyl-4H-isoquinoline -1,3-dione
| Molecular Formula | C21H20N2O4S |
|---|---|
| Molecular Weight | 396.11 g/mol |
| LogP | 2.61072 |
| Topological Polar Surface Area | 88.73 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 396.11438 |
| Heavy Atoms | 28 |
| Complexity | 1259.126 |
Chemical Identifiers
| CAS Number | 896807-40-2 |
|---|---|
| SMILES | CC1=CC=CC=C1N2C(=C(C3=CC=CC=C3C2=O)C=NC4CCS(=O)(=O)C4)O |
Product Overview
4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione (CAS 896807-40-2), with molecular formula C21H20N2O4S and molecular weight 396.11 g/mol. IUPAC: 4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one.
Chemical Property Profile of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
Property Insights of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
The XLogP value of 2.61072 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione. The TPSA of 88.73 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione. Following Lipinski's Rule of Five, 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-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 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The CAS number of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is 896807-40-2.
What is the molecular formula of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The molecular formula of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is C21H20N2O4S.
What is the molecular weight of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The molecular weight of 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is 396.11 g/mol.
Where can I buy 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
You can request a quote for 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
Yes, KEHONG BIO provides custom synthesis services for 4-[[(1,1-dioxothiolan-3-yl)amino]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.