4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
TL;DR: 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 500273-52-9) is a chemical compound with molecular formula C21H24N2O3S and molecular weight 384.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Also Known As: 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, VU0494528-1, F1798-0622, 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylthio)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
| Molecular Formula | C21H24N2O3S |
|---|---|
| Molecular Weight | 384.15 g/mol |
| LogP | 4.13198 |
| Topological Polar Surface Area | 71.35 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 384.15076 |
| Heavy Atoms | 27 |
| Complexity | 893.17804 |
Chemical Identifiers
| CAS Number | 500273-52-9 |
|---|---|
| SMILES | CC1(CC2=C(C(C(=C(N2)SC)C#N)C3=CC(=C(C=C3)OC)OC)C(=O)C1)C |
Product Overview
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 500273-52-9), with molecular formula C21H24N2O3S and molecular weight 384.15 g/mol. IUPAC: 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
Chemical Property Profile of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Property Insights of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
The XLogP value of 4.13198 indicates that 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-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 71.35 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile. Following Lipinski's Rule of Five, 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile has 1 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 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The CAS number of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 500273-52-9.
What is the molecular formula of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular formula of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is C21H24N2O3S.
What is the molecular weight of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular weight of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 384.15 g/mol.
Where can I buy 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
You can request a quote for 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-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 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-(methylsulfanyl)-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.