![ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate structure](/static/products/309/309730-83-4.png)
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate
TL;DR: ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate (CAS 309730-83-4) is a chemical compound with molecular formula C17H23F3N4O4S and molecular weight 436.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
Also Known As: ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate, ethyl 2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-2-(3,3-dimethylureido)-3,3,3-trifluoropropanoate, Ethyl 2-([3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino)-2-([(dimethylamino)carbonyl]amino)-3,3,3-trifluoropropanoate #, ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate, Propanoic acid, 3,3,3-trifluoro-2-(3,3-dimethylureido)-2-(4,5,6,7-tetrahydro-3-aminocarbonyl-2-benzothienylamino)-, ethyl ester
| Molecular Formula | C17H23F3N4O4S |
|---|---|
| Molecular Weight | 436.14 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 436.13922 |
| Heavy Atoms | 29 |
| Complexity | 649.0 |
Chemical Identifiers
| CAS Number | 309730-83-4 |
|---|---|
| SMILES | CCOC(=O)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)N)NC(=O)N(C)C |
| InChIKey | RKBPRFMTLYZJPT-UHFFFAOYSA-N |
Product Overview
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate (CAS 309730-83-4), with molecular formula C17H23F3N4O4S and molecular weight 436.14 g/mol. IUPAC: ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate.
Chemical Property Profile of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate
Property Insights of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate
The XLogP value of 3.3 indicates that ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 142.0 Ų indicates high polarity, suggesting ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate has 3 hydrogen bond donor(s) and 9 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 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate?
The CAS number of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate is 309730-83-4.
What is the molecular formula of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate?
The molecular formula of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate is C17H23F3N4O4S.
What is the molecular weight of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate?
The molecular weight of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate is 436.14 g/mol.
Where can I buy ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate?
You can request a quote for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-(dimethylcarbamoyl)-3,3,3-trifluoroalaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.