allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
TL;DR: allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CAS 489400-00-2) is a chemical compound with molecular formula C27H26ClN3O5S and molecular weight 539.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
Also Known As: allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate, prop-2-en-1-yl 6-({2-[(3-chloro-4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate, prop-2-enyl 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
| Molecular Formula | C27H26ClN3O5S |
|---|---|
| Molecular Weight | 539.13 g/mol |
| LogP | 5.1597 |
| Topological Polar Surface Area | 120.68 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 539.1282 |
| Heavy Atoms | 37 |
| Complexity | 1346.0374 |
Chemical Identifiers
| CAS Number | 489400-00-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)NC(=O)CSC2=C(C(C(=C(N2)C)C(=O)OCC=C)C3=CC(=C(C=C3)O)OC)C#N)Cl |
Product Overview
allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CAS 489400-00-2), with molecular formula C27H26ClN3O5S and molecular weight 539.13 g/mol. IUPAC: prop-2-enyl 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
Chemical Property Profile of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
Property Insights of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
The XLogP value of 5.1597 indicates that allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 120.68 Ų falls within the moderate polarity range, balancing permeability and solubility for allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate. Following Lipinski's Rule of Five, allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The CAS number of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is 489400-00-2.
What is the molecular formula of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The molecular formula of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C27H26ClN3O5S.
What is the molecular weight of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The molecular weight of allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is 539.13 g/mol.
Where can I buy allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
You can request a quote for allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for allyl 6-((2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.