![methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/102/1022846-93-0.png)
methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 1022846-93-0) is a chemical compound with molecular formula C28H34N2O6S and molecular weight 526.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-(2-(1-(benzo[d][1,3]dioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C28H34N2O6S |
|---|---|
| Molecular Weight | 526.21 g/mol |
| LogP | 4.449 |
| Topological Polar Surface Area | 97.33 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 526.21375 |
| Heavy Atoms | 37 |
| Complexity | 1211.5195 |
Chemical Identifiers
| CAS Number | 1022846-93-0 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3CCC4(CCCCC4C3C5=CC6=C(C=C5)OCO6)O |
Product Overview
methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 1022846-93-0), with molecular formula C28H34N2O6S and molecular weight 526.21 g/mol. IUPAC: methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.449 indicates that methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-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 97.33 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 1022846-93-0.
What is the molecular formula of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C28H34N2O6S.
What is the molecular weight of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 526.21 g/mol.
Where can I buy methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-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 methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.