Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate
TL;DR: Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate (CAS 87693-81-0) is a chemical compound with molecular formula C13H12N2O3S and molecular weight 276.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
Also Known As: methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate, METHYL3- -2-CYANO-3- ACRYLATE, methyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
| Molecular Formula | C13H12N2O3S |
|---|---|
| Molecular Weight | 276.06 g/mol |
| LogP | 1.68758 |
| Topological Polar Surface Area | 79.19 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 276.05685 |
| Heavy Atoms | 19 |
| Complexity | 546.7568 |
Chemical Identifiers
| CAS Number | 87693-81-0 |
|---|---|
| SMILES | COC(=O)/C(=C(\NC(=O)C1=CC=CC=C1)/SC)/C#N |
Product Overview
Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate (CAS 87693-81-0), with molecular formula C13H12N2O3S and molecular weight 276.06 g/mol. IUPAC: methyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate.
Chemical Property Profile of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate
Property Insights of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate
The XLogP value of 1.68758 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate. The TPSA of 79.19 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate. Following Lipinski's Rule of Five, Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate 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 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate?
The CAS number of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate is 87693-81-0.
What is the molecular formula of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate?
The molecular formula of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate is C13H12N2O3S.
What is the molecular weight of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate?
The molecular weight of Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate is 276.06 g/mol.
Where can I buy Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate?
You can request a quote for Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.