![2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one structure](/static/products/888/888435-79-8.png)
2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 888435-79-8) is a chemical compound with molecular formula C21H26N4O3S and molecular weight 414.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
Also Known As: 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one, 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one, 2-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-3-(2-methoxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C21H26N4O3S |
|---|---|
| Molecular Weight | 414.17 g/mol |
| LogP | 3.0189 |
| Topological Polar Surface Area | 80.22 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 414.17258 |
| Heavy Atoms | 29 |
| Complexity | 1066.8995 |
Chemical Identifiers
| CAS Number | 888435-79-8 |
|---|---|
| SMILES | COCCN1C(=O)C2=C(C3=CC=CC=C3N2)N=C1SCC(=O)N4CCCCCC4 |
Product Overview
2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 888435-79-8), with molecular formula C21H26N4O3S and molecular weight 414.17 g/mol. IUPAC: 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 3.0189 indicates that 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.22 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one. Following Lipinski's Rule of Five, 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one 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 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is 888435-79-8.
What is the molecular formula of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is C21H26N4O3S.
What is the molecular weight of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is 414.17 g/mol.
Where can I buy 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(2-methoxyethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.