![benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate structure](/static/products/370/370849-36-8.png)
benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
TL;DR: benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate (CAS 370849-36-8) is a chemical compound with molecular formula C22H18N2O5S and molecular weight 422.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
Also Known As: benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate, benzyl 2-((4-(benzo[d][1,3]dioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)acetate, Benzyl 2-[(4-benzo[1,3]dioxol-5-yl-3-cyano-6-oxo-4,5-dihydro-1H-pyridin-2-yl)sulfanyl]acetate, benzyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
| Molecular Formula | C22H18N2O5S |
|---|---|
| Molecular Weight | 422.09 g/mol |
| LogP | 3.23058 |
| Topological Polar Surface Area | 97.65 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 422.09363 |
| Heavy Atoms | 30 |
| Complexity | 1045.2385 |
Chemical Identifiers
| CAS Number | 370849-36-8 |
|---|---|
| SMILES | C1C(C(=C(NC1=O)SCC(=O)OCC2=CC=CC=C2)C#N)C3=CC4=C(C=C3)OCO4 |
Product Overview
benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate (CAS 370849-36-8), with molecular formula C22H18N2O5S and molecular weight 422.09 g/mol. IUPAC: benzyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
Chemical Property Profile of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
Property Insights of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
The XLogP value of 3.23058 indicates that benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.65 Ų falls within the moderate polarity range, balancing permeability and solubility for benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate. Following Lipinski's Rule of Five, benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate has 1 hydrogen bond donor(s) and 7 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 benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate?
The CAS number of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate is 370849-36-8.
What is the molecular formula of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate?
The molecular formula of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate is C22H18N2O5S.
What is the molecular weight of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate?
The molecular weight of benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate is 422.09 g/mol.
Where can I buy benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate?
You can request a quote for benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate?
Yes, KEHONG BIO provides custom synthesis services for benzyl {[4-(1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.