4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
TL;DR: 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CAS 799775-97-6) is a chemical compound with molecular formula C24H20N2O3S and molecular weight 416.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
Also Known As: 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile, 4-(benzo[d][1,3]dioxol-5-yl)-2-(benzylthio)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
| Molecular Formula | C24H20N2O3S |
|---|---|
| Molecular Weight | 416.12 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 96.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 416.11948 |
| Heavy Atoms | 30 |
| Complexity | 805.0 |
Chemical Identifiers
| CAS Number | 799775-97-6 |
|---|---|
| SMILES | C1CC2=C(C(C(=C(N2)SCC3=CC=CC=C3)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1 |
| InChIKey | AFNLLOKJDJYLNH-UHFFFAOYSA-N |
Product Overview
4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CAS 799775-97-6), with molecular formula C24H20N2O3S and molecular weight 416.12 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
Chemical Property Profile of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
Property Insights of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
The XLogP value of 4.0 indicates that 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-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-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The CAS number of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is 799775-97-6.
What is the molecular formula of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The molecular formula of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is C24H20N2O3S.
What is the molecular weight of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The molecular weight of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is 416.12 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
You can request a quote for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-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-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.