Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate
TL;DR: Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate (CAS 17823-64-2) is a chemical compound with molecular formula C12H12N2O2S and molecular weight 248.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-anilino-2-cyano-3-methylsulfanylprop-2-enoate
Also Known As: methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate, Methyl 3-Anilino-2-cyano-3-methylthioprop-2-enoate, Methyl 3-anilino-2-cyano-3-methylsulfanyl-prop-2-enoate, methyl 3-anilino-2-cyano-3-methylsulfanylprop-2-enoate, methyl (2E)-2-cyano-3-(methylsulfanyl)-3-(phenylamino)prop-2-enoate
| Molecular Formula | C12H12N2O2S |
|---|---|
| Molecular Weight | 248.06 g/mol |
| LogP | 2.36968 |
| Topological Polar Surface Area | 62.12 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 248.06195 |
| Heavy Atoms | 17 |
| Complexity | 463.144 |
Chemical Identifiers
| CAS Number | 17823-64-2 |
|---|---|
| SMILES | COC(=O)C(=C(NC1=CC=CC=C1)SC)C#N |
Product Overview
Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate (CAS 17823-64-2), with molecular formula C12H12N2O2S and molecular weight 248.06 g/mol. IUPAC: methyl 3-anilino-2-cyano-3-methylsulfanylprop-2-enoate.
Chemical Property Profile of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate
Property Insights of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate
The XLogP value of 2.36968 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate. The TPSA of 62.12 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate. Following Lipinski's Rule of Five, Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate 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 Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate?
The CAS number of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate is 17823-64-2.
What is the molecular formula of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate?
The molecular formula of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate is C12H12N2O2S.
What is the molecular weight of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate?
The molecular weight of Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate is 248.06 g/mol.
Where can I buy Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate?
You can request a quote for Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-nitrilo-3-methylthio-3-(phenylamino)prop-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.