4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid
TL;DR: 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid (CAS 116495-22-8) is a chemical compound with molecular formula C14H11NO3S2 and molecular weight 305.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-cyano-3-(4-methoxyphenyl)-5-methylsulfanylthiophene-2-carboxylic acid
Also Known As: Deoxyshikonin, Maybridge1_004695, 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid, 4-cyano-3-(4-methoxyphenyl)-5-methylsulfanylthiophene-2-carboxylic acid, KM 02613
| Molecular Formula | C14H11NO3S2 |
|---|---|
| Molecular Weight | 305.02 g/mol |
| LogP | 3.71548 |
| Topological Polar Surface Area | 70.32 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 305.01804 |
| Heavy Atoms | 20 |
| Complexity | 683.67993 |
Chemical Identifiers
| CAS Number | 116495-22-8 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C2=C(SC(=C2C#N)SC)C(=O)O |
Product Overview
4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid (CAS 116495-22-8), with molecular formula C14H11NO3S2 and molecular weight 305.02 g/mol. IUPAC: 4-cyano-3-(4-methoxyphenyl)-5-methylsulfanylthiophene-2-carboxylic acid.
Chemical Property Profile of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid
Property Insights of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid
The XLogP value of 3.71548 indicates that 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.32 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid. Following Lipinski's Rule of Five, 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid has 1 hydrogen bond donor(s) and 5 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 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid?
The CAS number of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid is 116495-22-8.
What is the molecular formula of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid?
The molecular formula of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid is C14H11NO3S2.
What is the molecular weight of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid?
The molecular weight of 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid is 305.02 g/mol.
Where can I buy 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid?
You can request a quote for 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.