ChemDiv1_005055
TL;DR: ChemDiv1_005055 (CAS 315239-13-5) is a chemical compound with molecular formula C31H26N6O3S and molecular weight 562.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
Also Known As: ChemDiv1_005055, BIM-0002944.P001, AF-399/15104024, 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide, 2-{[5-(3-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}propyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(pyridin-3-yl)methyl]acetamide
| Molecular Formula | C31H26N6O3S |
|---|---|
| Molecular Weight | 562.18 g/mol |
| LogP | 4.4528 |
| Topological Polar Surface Area | 110.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 562.1787 |
| Heavy Atoms | 41 |
| Complexity | 1688.6606 |
Chemical Identifiers
| CAS Number | 315239-13-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC3=CN=CC=C3)CCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
Product Overview
ChemDiv1_005055 (CAS 315239-13-5), with molecular formula C31H26N6O3S and molecular weight 562.18 g/mol. IUPAC: 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide.
Chemical Property Profile of ChemDiv1_005055
Property Insights of ChemDiv1_005055
The XLogP value of 4.4528 indicates that ChemDiv1_005055 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.08 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_005055. Following Lipinski's Rule of Five, ChemDiv1_005055 has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_005055?
The CAS number of ChemDiv1_005055 is 315239-13-5.
What is the molecular formula of ChemDiv1_005055?
The molecular formula of ChemDiv1_005055 is C31H26N6O3S.
What is the molecular weight of ChemDiv1_005055?
The molecular weight of ChemDiv1_005055 is 562.18 g/mol.
Where can I buy ChemDiv1_005055?
You can request a quote for ChemDiv1_005055 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_005055?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_005055 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.