diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate
TL;DR: diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate (CAS 393814-99-8) is a chemical compound with molecular formula C28H34N6O8S2 and molecular weight 646.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 5-[2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
Also Known As: diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate, F0520-2265, diethyl 5-[2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate, 2,4-DIETHYL 5-{2-[(4-BUTYL-5-{[(4-NITROPHENYL)FORMAMIDO]METHYL}-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]PROPANAMIDO}-3-METHYLTHIOPHENE-2,4-DICARBOXYLATE
| Molecular Formula | C28H34N6O8S2 |
|---|---|
| Molecular Weight | 646.19 g/mol |
| LogP | 4.75902 |
| Topological Polar Surface Area | 184.65 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Exact Mass | 646.1879 |
| Heavy Atoms | 44 |
| Complexity | 1518.7887 |
Chemical Identifiers
| CAS Number | 393814-99-8 |
|---|---|
| SMILES | CCCCN1C(=NN=C1SC(C)C(=O)NC2=C(C(=C(S2)C(=O)OCC)C)C(=O)OCC)CNC(=O)C3=CC=C(C=C3)[N+](=O)[O-] |
Product Overview
diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate (CAS 393814-99-8), with molecular formula C28H34N6O8S2 and molecular weight 646.19 g/mol. IUPAC: diethyl 5-[2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
Chemical Property Profile of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate
Property Insights of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate
The XLogP value of 4.75902 indicates that diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 184.65 Ų indicates high polarity, suggesting diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate has 2 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate?
The CAS number of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate is 393814-99-8.
What is the molecular formula of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate?
The molecular formula of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate is C28H34N6O8S2.
What is the molecular weight of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate?
The molecular weight of diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate is 646.19 g/mol.
Where can I buy diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate?
You can request a quote for diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for diethyl 5-(2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.