![2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid structure](/static/products/4704/470472-76-5.webp)
2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
TL;DR: 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CAS 470472-76-5) is a chemical compound with molecular formula C22H27NO5S and molecular weight 417.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Also Known As: 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid, 3-({[3-(ethoxycarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-{[3-(ethoxycarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, benzo[b]thiophene-3-carboxylic acid, 2-[[(3-carboxybicyclo[2.2.1]hept-5-en-2-yl)carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-, 3-ethyl ester, 2-[(3-carbethoxy-6-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
| Molecular Formula | C22H27NO5S |
|---|---|
| Molecular Weight | 417.16 g/mol |
| LogP | 3.9011 |
| Topological Polar Surface Area | 92.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 417.16098 |
| Heavy Atoms | 29 |
| Complexity | 872.7988 |
Chemical Identifiers
| CAS Number | 470472-76-5 |
|---|---|
| SMILES | CCC1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=O)C3C4CC(C3C(=O)O)C=C4 |
Product Overview
2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CAS 470472-76-5), with molecular formula C22H27NO5S and molecular weight 417.16 g/mol. IUPAC: 3-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
Chemical Property Profile of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
Property Insights of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
The XLogP value of 3.9011 indicates that 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid. Following Lipinski's Rule of Five, 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid has 2 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 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The CAS number of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid is 470472-76-5.
What is the molecular formula of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The molecular formula of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid is C22H27NO5S.
What is the molecular weight of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The molecular weight of 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid is 417.16 g/mol.
Where can I buy 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
You can request a quote for 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[(3-ethoxycarbonyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.