(E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate
TL;DR: (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate (CAS 836629-82-4) is a chemical compound with molecular formula C18H16F4N2O2S and molecular weight 400.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (E)-3-[(Z)-cyano-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
Also Known As: (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate, methyl (2E)-3-{[(Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl]sulfanyl}-3-fluoro-2-(trifluoromethyl)prop-2-enoate, methyl (E)-3-[(Z)-cyano-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
| Molecular Formula | C18H16F4N2O2S |
|---|---|
| Molecular Weight | 400.09 g/mol |
| LogP | 4.45268 |
| Topological Polar Surface Area | 62.12 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 400.08685 |
| Heavy Atoms | 27 |
| Complexity | 866.84796 |
Chemical Identifiers
| CAS Number | 836629-82-4 |
|---|---|
| SMILES | CC1(CC2=CC=CC=C2/C(=C(\C#N)/S/C(=C(\C(=O)OC)/C(F)(F)F)/F)/N1)C |
Product Overview
(E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate (CAS 836629-82-4), with molecular formula C18H16F4N2O2S and molecular weight 400.09 g/mol. IUPAC: methyl (E)-3-[(Z)-cyano-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate.
Chemical Property Profile of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate
Property Insights of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate
The XLogP value of 4.45268 indicates that (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.12 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate. Following Lipinski's Rule of Five, (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate 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 (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate?
The CAS number of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate is 836629-82-4.
What is the molecular formula of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate?
The molecular formula of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate is C18H16F4N2O2S.
What is the molecular weight of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate?
The molecular weight of (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate is 400.09 g/mol.
Where can I buy (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate?
You can request a quote for (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 3-(((Z)-cyano(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)methyl)thio)-3-fluoro-2-(trifluoromethyl)acrylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.