![ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate structure](/static/products/852/852145-13-2.png)
ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
TL;DR: ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate (CAS 852145-13-2) is a chemical compound with molecular formula C27H31N5O4S2 and molecular weight 553.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-[[2-[[(5E)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-({[5-(3-indolyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-ylthio]methyl}carbonylamino)-1-thia-5,6,7,8-tetrahydro-4H-azulene-3-carboxylate, ethyl 2-(2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
| Molecular Formula | C27H31N5O4S2 |
|---|---|
| Molecular Weight | 553.18 g/mol |
| LogP | 5.3107 |
| Topological Polar Surface Area | 111.13 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 553.18176 |
| Heavy Atoms | 38 |
| Complexity | 1440.615 |
Chemical Identifiers
| CAS Number | 852145-13-2 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CSC3=NN=C(N3CCOC)C4=CNC5=CC=CC=C54 |
Product Overview
ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate (CAS 852145-13-2), with molecular formula C27H31N5O4S2 and molecular weight 553.18 g/mol. IUPAC: ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
The XLogP value of 5.3107 indicates that ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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 111.13 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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 8 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-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is 852145-13-2.
What is the molecular formula of ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is C27H31N5O4S2.
What is the molecular weight of ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate is 553.18 g/mol.
Where can I buy ethyl 2-(2-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-{[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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.