![2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate structure](/static/products/4200/420096-11-3.webp)
2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
TL;DR: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate (CAS 420096-11-3) is a chemical compound with molecular formula C25H31NO5S and molecular weight 457.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-ethylsulfanylethyl 4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Also Known As: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, 2-(ethylthio)ethyl 4-(4-acetoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, 2-ethylsulfanylethyl 4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate, 4-{3-[(2-ethylthioethyl)oxycarbonyl]-2,7,7-trimethyl-5-oxo-4-1,4,6,7,8-pentahy droquinolyl}phenyl acetate
| Molecular Formula | C25H31NO5S |
|---|---|
| Molecular Weight | 457.19 g/mol |
| LogP | 4.5122 |
| Topological Polar Surface Area | 81.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 457.1923 |
| Heavy Atoms | 32 |
| Complexity | 974.55133 |
Chemical Identifiers
| CAS Number | 420096-11-3 |
|---|---|
| SMILES | CCSCCOC(=O)C1=C(NC2=C(C1C3=CC=C(C=C3)OC(=O)C)C(=O)CC(C2)(C)C)C |
Product Overview
2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate (CAS 420096-11-3), with molecular formula C25H31NO5S and molecular weight 457.19 g/mol. IUPAC: 2-ethylsulfanylethyl 4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
Chemical Property Profile of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Property Insights of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
The XLogP value of 4.5122 indicates that 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate. Following Lipinski's Rule of Five, 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate has 1 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 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate?
The CAS number of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate is 420096-11-3.
What is the molecular formula of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate?
The molecular formula of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate is C25H31NO5S.
What is the molecular weight of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate?
The molecular weight of 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate is 457.19 g/mol.
Where can I buy 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate?
You can request a quote for 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.