ChemDiv1_004594
TL;DR: ChemDiv1_004594 (CAS 325693-53-6) is a chemical compound with molecular formula C26H22N4O4S and molecular weight 486.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv1_004594, AF-399/14388053, ethyl 2-[[5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate, ethyl ({5-[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate, ethyl 2-((5-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C26H22N4O4S |
|---|---|
| Molecular Weight | 486.14 g/mol |
| LogP | 3.9144 |
| Topological Polar Surface Area | 94.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 486.13617 |
| Heavy Atoms | 35 |
| Complexity | 1383.3282 |
Chemical Identifiers
| CAS Number | 325693-53-6 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O |
Product Overview
ChemDiv1_004594 (CAS 325693-53-6), with molecular formula C26H22N4O4S and molecular weight 486.14 g/mol. IUPAC: ethyl 2-[[5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv1_004594
Property Insights of ChemDiv1_004594
The XLogP value of 3.9144 indicates that ChemDiv1_004594 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.39 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_004594. Following Lipinski's Rule of Five, ChemDiv1_004594 has 0 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 ChemDiv1_004594?
The CAS number of ChemDiv1_004594 is 325693-53-6.
What is the molecular formula of ChemDiv1_004594?
The molecular formula of ChemDiv1_004594 is C26H22N4O4S.
What is the molecular weight of ChemDiv1_004594?
The molecular weight of ChemDiv1_004594 is 486.14 g/mol.
Where can I buy ChemDiv1_004594?
You can request a quote for ChemDiv1_004594 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_004594?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_004594 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.