![ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate structure](/static/products/4992/499232-29-0.webp)
ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate
TL;DR: ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate (CAS 499232-29-0) is a chemical compound with molecular formula C26H25N3O3S2 and molecular weight 491.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[2,5-dimethyl-3-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
Also Known As: ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate, ethyl 4-[2,5-dimethyl-3-(2-(5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]th iophen-4-ylthio)acetyl)pyrrolyl]benzoate, ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate
| Molecular Formula | C26H25N3O3S2 |
|---|---|
| Molecular Weight | 491.13 g/mol |
| LogP | 5.73924 |
| Topological Polar Surface Area | 74.08 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 491.13373 |
| Heavy Atoms | 34 |
| Complexity | 1403.1825 |
Chemical Identifiers
| CAS Number | 499232-29-0 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)CSC3=NC=NC4=C3C5=C(S4)CCC5)C |
Product Overview
ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate (CAS 499232-29-0), with molecular formula C26H25N3O3S2 and molecular weight 491.13 g/mol. IUPAC: ethyl 4-[2,5-dimethyl-3-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate.
Chemical Property Profile of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate
Property Insights of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate
The XLogP value of 5.73924 indicates that ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.08 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate. Following Lipinski's Rule of Five, ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate?
The CAS number of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate is 499232-29-0.
What is the molecular formula of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate?
The molecular formula of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate is C26H25N3O3S2.
What is the molecular weight of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate?
The molecular weight of ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate is 491.13 g/mol.
Where can I buy ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate?
You can request a quote for ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-[2,5-dimethyl-3-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.