![ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/3258/325850-74-6.webp)
ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 325850-74-6) is a chemical compound with molecular formula C27H26N2O5S and molecular weight 490.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, F0223-0081, ethyl 2-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, ethyl 2-{[4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C27H26N2O5S |
|---|---|
| Molecular Weight | 490.16 g/mol |
| LogP | 4.9717 |
| Topological Polar Surface Area | 92.78 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 490.15625 |
| Heavy Atoms | 35 |
| Complexity | 1308.3507 |
Chemical Identifiers
| CAS Number | 325850-74-6 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O |
Product Overview
ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 325850-74-6), with molecular formula C27H26N2O5S and molecular weight 490.16 g/mol. IUPAC: ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.9717 indicates that ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-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 92.78 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 1 hydrogen bond donor(s) and 6 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-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 325850-74-6.
What is the molecular formula of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C27H26N2O5S.
What is the molecular weight of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 490.16 g/mol.
Where can I buy ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-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-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-(4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.