![3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid structure](/static/products/1005/1005111-18-1.webp)
3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
TL;DR: 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid (CAS 1005111-18-1) is a chemical compound with molecular formula C24H31NO5S and molecular weight 445.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
Also Known As: 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid, 3-{[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid, benzo[b]thiophene-3-carboxylic acid, 2-[[[3-carboxy-7-(1-methylethylidene)bicyclo[2.2.1]hept-2-yl]carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-, 3-methyl ester, 2-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-3-carboxylic acid, 3-([[6-ETHYL-3-(METHOXYCARBONYL)-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-2-YL]AMINO]CARBONYL)-7-(1-METHYLETHYLIDENE)BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID
| Molecular Formula | C24H31NO5S |
|---|---|
| Molecular Weight | 445.19 g/mol |
| LogP | 4.6813 |
| Topological Polar Surface Area | 92.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 445.1923 |
| Heavy Atoms | 31 |
| Complexity | 957.41614 |
Chemical Identifiers
| CAS Number | 1005111-18-1 |
|---|---|
| SMILES | CCC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3C4CCC(C3C(=O)O)C4=C(C)C |
Product Overview
3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid (CAS 1005111-18-1), with molecular formula C24H31NO5S and molecular weight 445.19 g/mol. IUPAC: 3-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
Chemical Property Profile of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
Property Insights of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
The XLogP value of 4.6813 indicates that 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-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 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid. Following Lipinski's Rule of Five, 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-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 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid?
The CAS number of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid is 1005111-18-1.
What is the molecular formula of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid?
The molecular formula of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid is C24H31NO5S.
What is the molecular weight of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid?
The molecular weight of 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid is 445.19 g/mol.
Where can I buy 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid?
You can request a quote for 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-({[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.