![(E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate structure](/static/products/3314/331453-63-5.webp)
(E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
TL;DR: (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 331453-63-5) is a chemical compound with molecular formula C26H31N3O4S and molecular weight 481.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[3-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, ethyl 2-(3-{(1E)-2-cyano-3-oxo-3-[(tetrahydrofuran-2-ylmethyl)amino]prop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-[3-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C26H31N3O4S |
|---|---|
| Molecular Weight | 481.20 g/mol |
| LogP | 4.41332 |
| Topological Polar Surface Area | 93.35 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 481.20352 |
| Heavy Atoms | 34 |
| Complexity | 1161.8364 |
Chemical Identifiers
| CAS Number | 331453-63-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=CC(=C3C)/C=C(\C#N)/C(=O)NCC4CCCO4)C |
Product Overview
(E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 331453-63-5), with molecular formula C26H31N3O4S and molecular weight 481.20 g/mol. IUPAC: ethyl 2-[3-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Property Insights of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
The XLogP value of 4.41332 indicates that (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-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 93.35 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-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 (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The CAS number of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is 331453-63-5.
What is the molecular formula of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The molecular formula of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is C26H31N3O4S.
What is the molecular weight of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The molecular weight of (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is 481.20 g/mol.
Where can I buy (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
You can request a quote for (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-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 (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (E)-ethyl 2-(3-(2-cyano-3-oxo-3-(((tetrahydrofuran-2-yl)methyl)amino)prop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.