![ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/3938/393850-98-1.webp)
ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 393850-98-1) is a chemical compound with molecular formula C31H32N6O8S2 and molecular weight 680.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, F0520-0621, ethyl 2-(2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C31H32N6O8S2 |
|---|---|
| Molecular Weight | 680.17 g/mol |
| LogP | 4.9705 |
| Topological Polar Surface Area | 176.81 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 680.1723 |
| Heavy Atoms | 47 |
| Complexity | 1781.6993 |
Chemical Identifiers
| CAS Number | 393850-98-1 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)[N+](=O)[O-])CNC(=O)C5=CC(=CC(=C5)OC)OC |
Product Overview
ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 393850-98-1), with molecular formula C31H32N6O8S2 and molecular weight 680.17 g/mol. IUPAC: ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.9705 indicates that ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 176.81 Ų indicates high polarity, suggesting ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 393850-98-1.
What is the molecular formula of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C31H32N6O8S2.
What is the molecular weight of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 680.17 g/mol.
Where can I buy ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-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-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.