![(E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate structure](/static/products/488/488714-98-3.png)
(E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
TL;DR: (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 488714-98-3) is a chemical compound with molecular formula C22H21FN2O3S and molecular weight 412.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-[[(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, methylethyl 2-[(2E)-2-cyano-3-(2-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetra hydrobenzo[b]thiophene-3-carboxylate, propan-2-yl 2-[[(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, propan-2-yl 2-{[(2E)-2-cyano-3-(2-fluorophenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C22H21FN2O3S |
|---|---|
| Molecular Weight | 412.13 g/mol |
| LogP | 4.87688 |
| Topological Polar Surface Area | 79.19 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 412.1257 |
| Heavy Atoms | 29 |
| Complexity | 1017.5501 |
Chemical Identifiers
| CAS Number | 488714-98-3 |
|---|---|
| SMILES | CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)/C(=C/C3=CC=CC=C3F)/C#N |
Product Overview
(E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 488714-98-3), with molecular formula C22H21FN2O3S and molecular weight 412.13 g/mol. IUPAC: propan-2-yl 2-[[(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Property Insights of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
The XLogP value of 4.87688 indicates that (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-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 79.19 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate has 1 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 (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The CAS number of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is 488714-98-3.
What is the molecular formula of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The molecular formula of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is C22H21FN2O3S.
What is the molecular weight of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
The molecular weight of (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is 412.13 g/mol.
Where can I buy (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
You can request a quote for (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-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)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (E)-isopropyl 2-(2-cyano-3-(2-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.