C18H17FN6O2S
TL;DR: C18H17FN6O2S (CAS 846592-50-5) is a chemical compound with molecular formula C18H17FN6O2S and molecular weight 400.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[10-(4-fluorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]butanoate
Also Known As: ethyl 2-((7-(4-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thio)butanoate, ethyl 2-{[7-(4-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}butanoate
| Molecular Formula | C18H17FN6O2S |
|---|---|
| Molecular Weight | 400.11 g/mol |
| LogP | 3.0361 |
| Topological Polar Surface Area | 87.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 400.1118 |
| Heavy Atoms | 28 |
| Complexity | 1140.3588 |
Chemical Identifiers
| CAS Number | 846592-50-5 |
|---|---|
| SMILES | CCC(C(=O)OCC)SC1=NN=C2N1C=NC3=C2C=NN3C4=CC=C(C=C4)F |
Product Overview
C18H17FN6O2S (CAS 846592-50-5), with molecular formula C18H17FN6O2S and molecular weight 400.11 g/mol. IUPAC: ethyl 2-[[10-(4-fluorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]butanoate.
Chemical Property Profile of C18H17FN6O2S
Property Insights of C18H17FN6O2S
The XLogP value of 3.0361 indicates that C18H17FN6O2S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.2 Ų falls within the moderate polarity range, balancing permeability and solubility for C18H17FN6O2S. Following Lipinski's Rule of Five, C18H17FN6O2S 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 C18H17FN6O2S?
The CAS number of C18H17FN6O2S is 846592-50-5.
What is the molecular formula of C18H17FN6O2S?
The molecular formula of C18H17FN6O2S is C18H17FN6O2S.
What is the molecular weight of C18H17FN6O2S?
The molecular weight of C18H17FN6O2S is 400.11 g/mol.
Where can I buy C18H17FN6O2S?
You can request a quote for C18H17FN6O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C18H17FN6O2S?
Yes, KEHONG BIO provides custom synthesis services for C18H17FN6O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.