methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate
TL;DR: methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate (CAS 575461-15-3) is a chemical compound with molecular formula C29H29N3O5S and molecular weight 531.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate, methyl 2-[({[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetyl)amino]benzoate, methyl 2-[({[3-cyano-5-hydroxy-4-(4-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetyl)amino]benzoate, methyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C29H29N3O5S |
|---|---|
| Molecular Weight | 531.18 g/mol |
| LogP | 4.91888 |
| Topological Polar Surface Area | 117.52 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 531.1828 |
| Heavy Atoms | 38 |
| Complexity | 1385.6688 |
Chemical Identifiers
| CAS Number | 575461-15-3 |
|---|---|
| SMILES | CC1(CC2=C(C(C(=C(N2)SCC(=O)NC3=CC=CC=C3C(=O)OC)C#N)C4=CC=C(C=C4)OC)C(=O)C1)C |
Product Overview
methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate (CAS 575461-15-3), with molecular formula C29H29N3O5S and molecular weight 531.18 g/mol. IUPAC: methyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate
Property Insights of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate
The XLogP value of 4.91888 indicates that methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.52 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate has 2 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 methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate?
The CAS number of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate is 575461-15-3.
What is the molecular formula of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate?
The molecular formula of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate is C29H29N3O5S.
What is the molecular weight of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate?
The molecular weight of methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate is 531.18 g/mol.
Where can I buy methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate?
You can request a quote for methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-(2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.