![ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate structure](/static/products/3097/309730-86-7.webp)
ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
TL;DR: ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate (CAS 309730-86-7) is a chemical compound with molecular formula C21H21F4N3O4S and molecular weight 487.12 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]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
Also Known As: ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate, A2235/0094077, ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate, ethyl 2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-3,3,3-trifluoro-2-(3-fluorobenzamido)propanoate, Ethyl 2-([3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino)-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate #
| Molecular Formula | C21H21F4N3O4S |
|---|---|
| Molecular Weight | 487.12 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 487.1189 |
| Heavy Atoms | 33 |
| Complexity | 756.0 |
Chemical Identifiers
| CAS Number | 309730-86-7 |
|---|---|
| SMILES | CCOC(=O)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)N)NC(=O)C3=CC(=CC=C3)F |
| InChIKey | MMTCYLHPOYKDDL-UHFFFAOYSA-N |
Product Overview
ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate (CAS 309730-86-7), with molecular formula C21H21F4N3O4S and molecular weight 487.12 g/mol. IUPAC: ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate.
Chemical Property Profile of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
Property Insights of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
The XLogP value of 5.0 indicates that ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate. Following Lipinski's Rule of Five, ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate has 3 hydrogen bond donor(s) and 10 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-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
The CAS number of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate is 309730-86-7.
What is the molecular formula of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
The molecular formula of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate is C21H21F4N3O4S.
What is the molecular weight of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
The molecular weight of ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate is 487.12 g/mol.
Where can I buy ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
You can request a quote for ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate 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-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.