![ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate structure](/static/products/354/354530-95-3.png)
ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate
TL;DR: ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate (CAS 354530-95-3) is a chemical compound with molecular formula C22H22F3N3O4S and molecular weight 481.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
Also Known As: ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate, ethyl 2-((3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-3,3,3-trifluoro-2-(4-methoxybenzamido)propanoate, ethyl 2-[(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))amino]-3,3,3-triflu oro-2-[(4-methoxyphenyl)carbonylamino]propanoate, ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate, ETHYL 2-[(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)AMINO]-3,3,3-TRIFLUORO-2-[(4-METHOXYPHENYL)FORMAMIDO]PROPANOATE
| Molecular Formula | C22H22F3N3O4S |
|---|---|
| Molecular Weight | 481.13 g/mol |
| LogP | 4.17078 |
| Topological Polar Surface Area | 100.45 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 481.12833 |
| Heavy Atoms | 33 |
| Complexity | 1076.2808 |
Chemical Identifiers
| CAS Number | 354530-95-3 |
|---|---|
| SMILES | CCOC(=O)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C#N)NC(=O)C3=CC=C(C=C3)OC |
Product Overview
ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate (CAS 354530-95-3), with molecular formula C22H22F3N3O4S and molecular weight 481.13 g/mol. IUPAC: ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate.
Chemical Property Profile of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate
Property Insights of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate
The XLogP value of 4.17078 indicates that ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.45 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate. Following Lipinski's Rule of Five, ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate has 2 hydrogen bond donor(s) and 7 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 ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate?
The CAS number of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate is 354530-95-3.
What is the molecular formula of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate?
The molecular formula of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate is C22H22F3N3O4S.
What is the molecular weight of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate?
The molecular weight of ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate is 481.13 g/mol.
Where can I buy ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate?
You can request a quote for ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate?
Yes, KEHONG BIO provides custom synthesis services for ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-methoxyphenyl)carbonyl]amino}alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.