F0580-1017
TL;DR: F0580-1017 (CAS 536716-44-6) is a chemical compound with molecular formula C21H16F3N3O3S and molecular weight 447.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
Also Known As: F0580-1017, ethyl 2-({4-oxo-3-[3-(trifluoromethyl)phenyl]-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetate, ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate, ethyl ({4-oxo-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}thio)acetate, ethyl {1-oxo-2-[m-(trifluoromethyl)phenyl]-2,4,9-triaza-2,9-dihydro-1H-fluoren-3-ylthio}acetate
| Molecular Formula | C21H16F3N3O3S |
|---|---|
| Molecular Weight | 447.09 g/mol |
| LogP | 4.541 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 447.08646 |
| Heavy Atoms | 31 |
| Complexity | 1344.6942 |
Chemical Identifiers
| CAS Number | 536716-44-6 |
|---|---|
| SMILES | CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=CC(=C3)C(F)(F)F)NC4=CC=CC=C42 |
Product Overview
F0580-1017 (CAS 536716-44-6), with molecular formula C21H16F3N3O3S and molecular weight 447.09 g/mol. IUPAC: ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.
Chemical Property Profile of F0580-1017
Property Insights of F0580-1017
The XLogP value of 4.541 indicates that F0580-1017 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.98 Ų falls within the moderate polarity range, balancing permeability and solubility for F0580-1017. Following Lipinski's Rule of Five, F0580-1017 has 1 hydrogen bond donor(s) and 5 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 F0580-1017?
The CAS number of F0580-1017 is 536716-44-6.
What is the molecular formula of F0580-1017?
The molecular formula of F0580-1017 is C21H16F3N3O3S.
What is the molecular weight of F0580-1017?
The molecular weight of F0580-1017 is 447.09 g/mol.
Where can I buy F0580-1017?
You can request a quote for F0580-1017 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for F0580-1017?
Yes, KEHONG BIO provides custom synthesis services for F0580-1017 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.