![ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate structure](/static/products/5367/536717-39-2.webp)
ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate
TL;DR: ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate (CAS 536717-39-2) is a chemical compound with molecular formula C20H16N4O5S and molecular weight 424.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
Also Known As: ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate, F0580-1111, ethyl 2-((3-(4-nitrophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate, ethyl 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
| Molecular Formula | C20H16N4O5S |
|---|---|
| Molecular Weight | 424.08 g/mol |
| LogP | 3.4304 |
| Topological Polar Surface Area | 120.12 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 424.08414 |
| Heavy Atoms | 30 |
| Complexity | 1327.0358 |
Chemical Identifiers
| CAS Number | 536717-39-2 |
|---|---|
| SMILES | CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC=CC=C42 |
Product Overview
ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate (CAS 536717-39-2), with molecular formula C20H16N4O5S and molecular weight 424.08 g/mol. IUPAC: ethyl 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.
Chemical Property Profile of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate
Property Insights of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate
The XLogP value of 3.4304 indicates that ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 120.12 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate. Following Lipinski's Rule of Five, ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate has 1 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 ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate?
The CAS number of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate is 536717-39-2.
What is the molecular formula of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate?
The molecular formula of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate is C20H16N4O5S.
What is the molecular weight of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate?
The molecular weight of ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate is 424.08 g/mol.
Where can I buy ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate?
You can request a quote for ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.