4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
TL;DR: 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 370845-01-5) is a chemical compound with molecular formula C19H18N2O3S and molecular weight 354.10 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-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
Also Known As: 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile, 4-(benzo[d][1,3]dioxol-5-yl)-2-(ethylthio)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 4-Benzo[1,3]dioxol-5-yl-2-ethylsulfanyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
| Molecular Formula | C19H18N2O3S |
|---|---|
| Molecular Weight | 354.10 g/mol |
| LogP | 3.59748 |
| Topological Polar Surface Area | 71.35 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 354.10382 |
| Heavy Atoms | 25 |
| Complexity | 850.71545 |
Chemical Identifiers
| CAS Number | 370845-01-5 |
|---|---|
| SMILES | CCSC1=C(C(C2=C(N1)CCCC2=O)C3=CC4=C(C=C3)OCO4)C#N |
Product Overview
4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 370845-01-5), with molecular formula C19H18N2O3S and molecular weight 354.10 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
Chemical Property Profile of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Property Insights of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
The XLogP value of 3.59748 indicates that 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-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-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-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-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The CAS number of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 370845-01-5.
What is the molecular formula of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular formula of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is C19H18N2O3S.
What is the molecular weight of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular weight of 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 354.10 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
You can request a quote for 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-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-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)-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.