![2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester structure](/static/products/1005/1005072-62-7.webp)
2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
TL;DR: 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester (CAS 1005072-62-7) is a chemical compound with molecular formula C25H31FN2O4S and molecular weight 474.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
Also Known As: 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester, methyl 2-({[1-(4-fluorophenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5-dimethylthiophene-3-carboxylate, methyl 2-(2-(1-(4-fluorophenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)acetamido)-4,5-dimethylthiophene-3-carboxylate, methyl 2-[[2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
| Molecular Formula | C25H31FN2O4S |
|---|---|
| Molecular Weight | 474.20 g/mol |
| LogP | 4.59744 |
| Topological Polar Surface Area | 78.87 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 474.19885 |
| Heavy Atoms | 33 |
| Complexity | 1037.7731 |
Chemical Identifiers
| CAS Number | 1005072-62-7 |
|---|---|
| SMILES | CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCC3(CCCCC3C2C4=CC=C(C=C4)F)O)C |
Product Overview
2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester (CAS 1005072-62-7), with molecular formula C25H31FN2O4S and molecular weight 474.20 g/mol. IUPAC: methyl 2-[[2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
Chemical Property Profile of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
Property Insights of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
The XLogP value of 4.59744 indicates that 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.87 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester. Following Lipinski's Rule of Five, 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester has 2 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 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester?
The CAS number of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester is 1005072-62-7.
What is the molecular formula of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester?
The molecular formula of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester is C25H31FN2O4S.
What is the molecular weight of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester?
The molecular weight of 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester is 474.20 g/mol.
Where can I buy 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester?
You can request a quote for 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-{2-[1-(4-Fluoro-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.