2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
TL;DR: 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 488745-50-2) is a chemical compound with molecular formula C24H21ClN2O3S and molecular weight 452.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
Also Known As: 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 2-[(4-chlorobenzyl)sulfanyl]-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 2-[(4-chlorobenzyl)sulfanyl]-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile, 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
| Molecular Formula | C24H21ClN2O3S |
|---|---|
| Molecular Weight | 452.10 g/mol |
| LogP | 5.41668 |
| Topological Polar Surface Area | 82.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 452.09613 |
| Heavy Atoms | 31 |
| Complexity | 1132.5037 |
Chemical Identifiers
| CAS Number | 488745-50-2 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)C2C(=C(NC3=C2C(=O)CCC3)SCC4=CC=C(C=C4)Cl)C#N)O |
Product Overview
2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 488745-50-2), with molecular formula C24H21ClN2O3S and molecular weight 452.10 g/mol. IUPAC: 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
Chemical Property Profile of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Property Insights of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
The XLogP value of 5.41668 indicates that 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.35 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile. Following Lipinski's Rule of Five, 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The CAS number of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 488745-50-2.
What is the molecular formula of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular formula of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is C24H21ClN2O3S.
What is the molecular weight of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular weight of 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 452.10 g/mol.
Where can I buy 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
You can request a quote for 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-chlorobenzyl)thio)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.