![ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/5870/5870-66-6.webp)
ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 5870-66-6) is a chemical compound with molecular formula C27H26FN3O3S and molecular weight 491.17 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-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-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-2-[(4-FLUOROPHENYL)CARBAMOYL]VINYL]-2,5-DIMETHYL-PYRROL-1-YL]-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLATE, ethyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-(3-{(1E)-2-cyano-2-[N-(4-fluorophenyl)carbamoyl]vinyl}-2,5-dimethylpyr rolyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, ethyl 2-(3-{2-cyano-3-[(4-fluorophenyl)amino]-3-oxo-1-propen-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C27H26FN3O3S |
|---|---|
| Molecular Weight | 491.17 g/mol |
| LogP | 5.89592 |
| Topological Polar Surface Area | 84.12 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 491.16788 |
| Heavy Atoms | 35 |
| Complexity | 1359.689 |
Chemical Identifiers
| CAS Number | 5870-66-6 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=CC(=C3C)/C=C(\C#N)/C(=O)NC4=CC=C(C=C4)F)C |
Product Overview
ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 5870-66-6), with molecular formula C27H26FN3O3S and molecular weight 491.17 g/mol. IUPAC: ethyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 5.89592 indicates that ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-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 84.12 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 1 hydrogen bond donor(s) and 5 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-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 5870-66-6.
What is the molecular formula of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C27H26FN3O3S.
What is the molecular weight of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 491.17 g/mol.
Where can I buy ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-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-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-(3-{(1E)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.