![ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate structure](/static/products/1005/1005281-92-4.webp)
ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
TL;DR: ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 1005281-92-4) is a chemical compound with molecular formula C21H23NO4S and molecular weight 385.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, ethyl 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0(2),]dec-8-en-4-yl)-6-methyl-1-thia-4,5,6,7-tetrahydro-3-indenecarboxylate
| Molecular Formula | C21H23NO4S |
|---|---|
| Molecular Weight | 385.13 g/mol |
| LogP | 3.3611 |
| Topological Polar Surface Area | 63.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 385.13477 |
| Heavy Atoms | 27 |
| Complexity | 854.988 |
Chemical Identifiers
| CAS Number | 1005281-92-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCC(C2)C)N3C(=O)C4C5CC(C4C3=O)C=C5 |
Product Overview
ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 1005281-92-4), with molecular formula C21H23NO4S and molecular weight 385.13 g/mol. IUPAC: ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Property Insights of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
The XLogP value of 3.3611 indicates that ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.68 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate has 0 hydrogen bond donor(s) and 5 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-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The CAS number of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is 1005281-92-4.
What is the molecular formula of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The molecular formula of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is C21H23NO4S.
What is the molecular weight of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The molecular weight of ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is 385.13 g/mol.
Where can I buy ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
You can request a quote for ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[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-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.