1-Isoquinolinyl(2-thienyl)methyl benzoate
TL;DR: 1-Isoquinolinyl(2-thienyl)methyl benzoate (CAS 50966-60-4) is a chemical compound with molecular formula C21H15NO2S and molecular weight 345.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[isoquinolin-1-yl(thiophen-2-yl)methyl] benzoate
Also Known As: 1-isoquinolinyl(2-thienyl)methyl benzoate, [isoquinolin-1-yl(thiophen-2-yl)methyl] benzoate, AQ-405/42300172
| Molecular Formula | C21H15NO2S |
|---|---|
| Molecular Weight | 345.08 g/mol |
| LogP | 5.2427 |
| Topological Polar Surface Area | 39.19 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 345.08234 |
| Heavy Atoms | 25 |
| Complexity | 991.5375 |
Chemical Identifiers
| CAS Number | 50966-60-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OC(C2=CC=CS2)C3=NC=CC4=CC=CC=C43 |
Product Overview
1-Isoquinolinyl(2-thienyl)methyl benzoate (CAS 50966-60-4), with molecular formula C21H15NO2S and molecular weight 345.08 g/mol. IUPAC: [isoquinolin-1-yl(thiophen-2-yl)methyl] benzoate.
Chemical Property Profile of 1-Isoquinolinyl(2-thienyl)methyl benzoate
Property Insights of 1-Isoquinolinyl(2-thienyl)methyl benzoate
The XLogP value of 5.2427 indicates that 1-Isoquinolinyl(2-thienyl)methyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.19 Ų, 1-Isoquinolinyl(2-thienyl)methyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isoquinolinyl(2-thienyl)methyl benzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Isoquinolinyl(2-thienyl)methyl benzoate?
The CAS number of 1-Isoquinolinyl(2-thienyl)methyl benzoate is 50966-60-4.
What is the molecular formula of 1-Isoquinolinyl(2-thienyl)methyl benzoate?
The molecular formula of 1-Isoquinolinyl(2-thienyl)methyl benzoate is C21H15NO2S.
What is the molecular weight of 1-Isoquinolinyl(2-thienyl)methyl benzoate?
The molecular weight of 1-Isoquinolinyl(2-thienyl)methyl benzoate is 345.08 g/mol.
Where can I buy 1-Isoquinolinyl(2-thienyl)methyl benzoate?
You can request a quote for 1-Isoquinolinyl(2-thienyl)methyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isoquinolinyl(2-thienyl)methyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Isoquinolinyl(2-thienyl)methyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.