2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide
TL;DR: 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide (CAS 842974-45-2) is a chemical compound with molecular formula C21H20FN3O3S and molecular weight 413.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide
Also Known As: 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide, 2-Acetyl-N-(2-fluorophenyl)-1,2,3,4-tetrahydro-alpha-[hydroxy[(thioxomethyl)amino]methylene]-1-isoquinolineacetamide, 2-Acetyl-N-(2-fluorophenyl)-1,2,3,4-tetrahydro-I+/--[hydroxy[(thioxomethyl)amino]methylene]-1-isoquinolineacetamide
| Molecular Formula | C21H20FN3O3S |
|---|---|
| Molecular Weight | 413.12 g/mol |
| LogP | 3.2265 |
| Topological Polar Surface Area | 81.67 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 413.12094 |
| Heavy Atoms | 29 |
| Complexity | 992.64154 |
Chemical Identifiers
| CAS Number | 842974-45-2 |
|---|---|
| SMILES | CC(=O)N1CCC2=CC=CC=C2C1C(=C(NC=S)O)C(=O)NC3=CC=CC=C3F |
Product Overview
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide (CAS 842974-45-2), with molecular formula C21H20FN3O3S and molecular weight 413.12 g/mol. IUPAC: 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide.
Chemical Property Profile of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide
Property Insights of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide
The XLogP value of 3.2265 indicates that 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.67 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide. Following Lipinski's Rule of Five, 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide has 3 hydrogen bond donor(s) and 4 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-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide?
The CAS number of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide is 842974-45-2.
What is the molecular formula of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide?
The molecular formula of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide is C21H20FN3O3S.
What is the molecular weight of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide?
The molecular weight of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide is 413.12 g/mol.
Where can I buy 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide?
You can request a quote for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-fluorophenyl)-3-hydroxy-3-(methanethioylamino)prop-2-enamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.