![1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate structure](/static/products/5494/549497-68-9.webp)
1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate
TL;DR: 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate (CAS 549497-68-9) is a chemical compound with molecular formula C20H18N2O5S and molecular weight 398.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
Also Known As: 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate, Propan-2-yl 5-(3-benzo[1,3]dioxol-5-ylprop-2-enoylamino)-4-cyano-3-methyl-thiophene-2-carboxylate, propan-2-yl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
| Molecular Formula | C20H18N2O5S |
|---|---|
| Molecular Weight | 398.09 g/mol |
| LogP | 3.874 |
| Topological Polar Surface Area | 97.65 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 398.09363 |
| Heavy Atoms | 28 |
| Complexity | 1000.7555 |
Chemical Identifiers
| CAS Number | 549497-68-9 |
|---|---|
| SMILES | CC1=C(SC(=C1C#N)NC(=O)C=CC2=CC3=C(C=C2)OCO3)C(=O)OC(C)C |
Product Overview
1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate (CAS 549497-68-9), with molecular formula C20H18N2O5S and molecular weight 398.09 g/mol. IUPAC: propan-2-yl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate.
Chemical Property Profile of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate
Property Insights of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate
The XLogP value of 3.874 indicates that 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.65 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate. Following Lipinski's Rule of Five, 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate has 1 hydrogen bond donor(s) and 7 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 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate?
The CAS number of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate is 549497-68-9.
What is the molecular formula of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate?
The molecular formula of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate is C20H18N2O5S.
What is the molecular weight of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate?
The molecular weight of 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate is 398.09 g/mol.
Where can I buy 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate?
You can request a quote for 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylethyl 5-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-cyano-3-methyl-2-thiophenecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.