![3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate structure](/static/products/1005/1005176-04-4.webp)
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
TL;DR: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate (CAS 1005176-04-4) is a chemical compound with molecular formula C27H34BrNO7S and molecular weight 595.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
Also Known As: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate, 3-(2-(ethylthio)ethyl) 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate, 3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate, methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-[(2-ethylthioethyl)oxycarbonyl]- 2,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-6-carboxylate
| Molecular Formula | C27H34BrNO7S |
|---|---|
| Molecular Weight | 595.12 g/mol |
| LogP | 4.7657 |
| Topological Polar Surface Area | 100.16 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 595.12396 |
| Heavy Atoms | 37 |
| Complexity | 1129.9966 |
Chemical Identifiers
| CAS Number | 1005176-04-4 |
|---|---|
| SMILES | CCOC1=C(C(=CC(=C1)C2C3=C(CC(C(C3=O)C(=O)OC)C)NC(=C2C(=O)OCCSCC)C)Br)OC |
Product Overview
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate (CAS 1005176-04-4), with molecular formula C27H34BrNO7S and molecular weight 595.12 g/mol. IUPAC: 3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
Chemical Property Profile of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Property Insights of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
The XLogP value of 4.7657 indicates that 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.16 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate. Following Lipinski's Rule of Five, 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate?
The CAS number of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate is 1005176-04-4.
What is the molecular formula of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate?
The molecular formula of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate is C27H34BrNO7S.
What is the molecular weight of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate?
The molecular weight of 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate is 595.12 g/mol.
Where can I buy 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate?
You can request a quote for 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.