2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester
TL;DR: 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester (CAS 17954-39-1) is a chemical compound with molecular formula C14H14N2OS and molecular weight 258.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-ethyl 1-cyano-1-methylisoquinoline-2-carbothioate
Also Known As: S-ethyl 1-cyano-1-methylisoquinoline-2-carbothioate, 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester, S-Ethyl 1-cyano-1-methyl-2(1H)-isoquinolinecarbothioate, S-Ethyl 1-cyano-1-methyl-2(1H)-isoquinolinecarbothioate #, 1-Cyano-1-methyl-2(1H)-isoquinolinecarbothioic acid S-ethyl ester
| Molecular Formula | C14H14N2OS |
|---|---|
| Molecular Weight | 258.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 69.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 258.08267 |
| Heavy Atoms | 18 |
| Complexity | 411.0 |
Chemical Identifiers
| CAS Number | 17954-39-1 |
|---|---|
| SMILES | CCSC(=O)N1C=CC2=CC=CC=C2C1(C)C#N |
| InChIKey | BVVTYDOKQUQKEP-UHFFFAOYSA-N |
Product Overview
2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester (CAS 17954-39-1), with molecular formula C14H14N2OS and molecular weight 258.08 g/mol. IUPAC: S-ethyl 1-cyano-1-methylisoquinoline-2-carbothioate.
Chemical Property Profile of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester
Property Insights of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester. The TPSA of 69.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester. Following Lipinski's Rule of Five, 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester has 0 hydrogen bond donor(s) and 3 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(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester?
The CAS number of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester is 17954-39-1.
What is the molecular formula of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester?
The molecular formula of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester is C14H14N2OS.
What is the molecular weight of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester?
The molecular weight of 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester is 258.08 g/mol.
Where can I buy 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester?
You can request a quote for 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2(1H)-Isoquinolinecarbothioic acid, 1-cyano-1-methyl-, S-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.