Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate
TL;DR: Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate (CAS 328071-47-2) is a chemical compound with molecular formula C22H26N2O3S and molecular weight 398.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[6-(1-adamantyl)-3-cyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
Also Known As: ethyl 4-[6-(1-adamantyl)-3-cyanopyridin-2-yl]sulfanyl-3-oxobutanoate, ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate
| Molecular Formula | C22H26N2O3S |
|---|---|
| Molecular Weight | 398.17 g/mol |
| LogP | 4.03548 |
| Topological Polar Surface Area | 80.05 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 398.1664 |
| Heavy Atoms | 28 |
| Complexity | 794.27686 |
Chemical Identifiers
| CAS Number | 328071-47-2 |
|---|---|
| SMILES | CCOC(=O)CC(=O)CSC1=C(C=CC(=N1)C23CC4CC(C2)CC(C4)C3)C#N |
Product Overview
Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate (CAS 328071-47-2), with molecular formula C22H26N2O3S and molecular weight 398.17 g/mol. IUPAC: ethyl 4-[[6-(1-adamantyl)-3-cyano-2-pyridinyl]sulfanyl]-3-oxobutanoate.
Chemical Property Profile of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate
Property Insights of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate
The XLogP value of 4.03548 indicates that Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.05 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate. Following Lipinski's Rule of Five, Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate has 0 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 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate?
The CAS number of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate is 328071-47-2.
What is the molecular formula of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate?
The molecular formula of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate is C22H26N2O3S.
What is the molecular weight of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate?
The molecular weight of Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate is 398.17 g/mol.
Where can I buy Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate?
You can request a quote for Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-((6-((3r,5r,7r)-adamantan-1-yl)-3-cyanopyridin-2-yl)thio)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.