![ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate structure](/static/products/3938/393848-54-9.webp)
ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
TL;DR: ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate (CAS 393848-54-9) is a chemical compound with molecular formula C30H29FN6O6S2 and molecular weight 652.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Also Known As: ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate, F0520-0238, ethyl 2-[[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-({[(4-(4-fluorophenyl)-5-{[(4-nitrobenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-(2-((4-(4-fluorophenyl)-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
| Molecular Formula | C30H29FN6O6S2 |
|---|---|
| Molecular Weight | 652.16 g/mol |
| LogP | 5.4825 |
| Topological Polar Surface Area | 158.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 652.1574 |
| Heavy Atoms | 45 |
| Complexity | 1721.7771 |
Chemical Identifiers
| CAS Number | 393848-54-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)F)CNC(=O)C5=CC=C(C=C5)[N+](=O)[O-] |
Product Overview
ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate (CAS 393848-54-9), with molecular formula C30H29FN6O6S2 and molecular weight 652.16 g/mol. IUPAC: ethyl 2-[[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
Chemical Property Profile of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
Property Insights of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
The XLogP value of 5.4825 indicates that ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 158.35 Ų indicates high polarity, suggesting ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate?
The CAS number of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is 393848-54-9.
What is the molecular formula of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate?
The molecular formula of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is C30H29FN6O6S2.
What is the molecular weight of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate?
The molecular weight of ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is 652.16 g/mol.
Where can I buy ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate?
You can request a quote for ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.