![ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate structure](/static/products/374/374103-41-0.png)
ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate
TL;DR: ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate (CAS 374103-41-0) is a chemical compound with molecular formula C17H17F6N3O4S and molecular weight 473.08 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)carbamoylamino]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)propanoate
Also Known As: ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate, ethyl 2-(3-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)ureido)-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)propanoate, ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)propanoate
| Molecular Formula | C17H17F6N3O4S |
|---|---|
| Molecular Weight | 473.08 g/mol |
| LogP | 4.02068 |
| Topological Polar Surface Area | 100.45 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 473.08438 |
| Heavy Atoms | 31 |
| Complexity | 876.9337 |
Chemical Identifiers
| CAS Number | 374103-41-0 |
|---|---|
| SMILES | CCOC(=O)C(C(F)(F)F)(NC(=O)NC1=C(C2=C(S1)CCCC2)C#N)OCC(F)(F)F |
Product Overview
ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate (CAS 374103-41-0), with molecular formula C17H17F6N3O4S and molecular weight 473.08 g/mol. IUPAC: ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)propanoate.
Chemical Property Profile of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate
Property Insights of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate
The XLogP value of 4.02068 indicates that ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)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)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate. Following Lipinski's Rule of Five, ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate has 2 hydrogen bond donor(s) and 6 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)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate?
The CAS number of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate is 374103-41-0.
What is the molecular formula of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate?
The molecular formula of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate is C17H17F6N3O4S.
What is the molecular weight of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate?
The molecular weight of ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate is 473.08 g/mol.
Where can I buy ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate?
You can request a quote for ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)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)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate?
Yes, KEHONG BIO provides custom synthesis services for ethyl N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,3,3-trifluoro-2-(2,2,2-trifluoroethoxy)alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.