2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
TL;DR: 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid (CAS 314035-53-5) is a chemical compound with molecular formula C18H16N2O2S and molecular weight 324.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
Also Known As: 2-((4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)acetic acid, 2-(4-cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid, (4-Cyano-1-phenyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid, [(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid, 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
| Molecular Formula | C18H16N2O2S |
|---|---|
| Molecular Weight | 324.09 g/mol |
| LogP | 3.67578 |
| Topological Polar Surface Area | 73.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 324.09326 |
| Heavy Atoms | 23 |
| Complexity | 781.844 |
Chemical Identifiers
| CAS Number | 314035-53-5 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=C(N=C2C3=CC=CC=C3)SCC(=O)O)C#N |
Product Overview
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid (CAS 314035-53-5), with molecular formula C18H16N2O2S and molecular weight 324.09 g/mol. IUPAC: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
Chemical Property Profile of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
Property Insights of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
The XLogP value of 3.67578 indicates that 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.98 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid. Following Lipinski's Rule of Five, 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid has 1 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-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
The CAS number of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is 314035-53-5.
What is the molecular formula of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
The molecular formula of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is C18H16N2O2S.
What is the molecular weight of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
The molecular weight of 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is 324.09 g/mol.
Where can I buy 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
You can request a quote for 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.