ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate
TL;DR: ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate (CAS 852145-32-5) is a chemical compound with molecular formula C19H22N4O4S and molecular weight 402.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
Also Known As: ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate, F0653-0366, ethyl 2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-oxobutanoate, ethyl 2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate, ethyl 2-[[(5Z)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
| Molecular Formula | C19H22N4O4S |
|---|---|
| Molecular Weight | 402.14 g/mol |
| LogP | 2.6856 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 402.13617 |
| Heavy Atoms | 28 |
| Complexity | 981.38763 |
Chemical Identifiers
| CAS Number | 852145-32-5 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)C)SC1=NN=C(N1CCOC)C2=CNC3=CC=CC=C32 |
Product Overview
ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate (CAS 852145-32-5), with molecular formula C19H22N4O4S and molecular weight 402.14 g/mol. IUPAC: ethyl 2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.
Chemical Property Profile of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate
Property Insights of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate
The XLogP value of 2.6856 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate. Following Lipinski's Rule of Five, ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate 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-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate?
The CAS number of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate is 852145-32-5.
What is the molecular formula of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate?
The molecular formula of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate is C19H22N4O4S.
What is the molecular weight of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate?
The molecular weight of ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate is 402.14 g/mol.
Where can I buy ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate?
You can request a quote for ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.