ChemDiv1_005094
TL;DR: ChemDiv1_005094 (CAS 315239-17-9) is a chemical compound with molecular formula C25H20N4O4S and molecular weight 472.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv1_005094, AF-399/15128752, ethyl ({5-[(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate, F0844-0003, ethyl 2-[[5-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
| Molecular Formula | C25H20N4O4S |
|---|---|
| Molecular Weight | 472.12 g/mol |
| LogP | 3.8719 |
| Topological Polar Surface Area | 94.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 472.1205 |
| Heavy Atoms | 34 |
| Complexity | 1366.4705 |
Chemical Identifiers
| CAS Number | 315239-17-9 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O |
Product Overview
ChemDiv1_005094 (CAS 315239-17-9), with molecular formula C25H20N4O4S and molecular weight 472.12 g/mol. IUPAC: ethyl 2-[[5-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv1_005094
Property Insights of ChemDiv1_005094
The XLogP value of 3.8719 indicates that ChemDiv1_005094 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_005094. Following Lipinski's Rule of Five, ChemDiv1_005094 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_005094?
The CAS number of ChemDiv1_005094 is 315239-17-9.
What is the molecular formula of ChemDiv1_005094?
The molecular formula of ChemDiv1_005094 is C25H20N4O4S.
What is the molecular weight of ChemDiv1_005094?
The molecular weight of ChemDiv1_005094 is 472.12 g/mol.
Where can I buy ChemDiv1_005094?
You can request a quote for ChemDiv1_005094 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_005094?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_005094 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.