5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester
TL;DR: 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester (CAS 799768-58-4) is a chemical compound with molecular formula C21H23NO8S and molecular weight 449.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
Also Known As: 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester, diethyl 5-((4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)amino)-3-methylthiophene-2,4-dicarboxylate, diethyl 5-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate, diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
| Molecular Formula | C21H23NO8S |
|---|---|
| Molecular Weight | 449.11 g/mol |
| LogP | 3.70822 |
| Topological Polar Surface Area | 109.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 449.11444 |
| Heavy Atoms | 31 |
| Complexity | 1028.8724 |
Chemical Identifiers
| CAS Number | 799768-58-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC2C3=C(C(=C(C=C3)OC)OC)C(=O)O2 |
Product Overview
5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester (CAS 799768-58-4), with molecular formula C21H23NO8S and molecular weight 449.11 g/mol. IUPAC: diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate.
Chemical Property Profile of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester
Property Insights of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester
The XLogP value of 3.70822 indicates that 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.39 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester. Following Lipinski's Rule of Five, 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester has 1 hydrogen bond donor(s) and 10 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 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester?
The CAS number of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester is 799768-58-4.
What is the molecular formula of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester?
The molecular formula of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester is C21H23NO8S.
What is the molecular weight of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester?
The molecular weight of 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester is 449.11 g/mol.
Where can I buy 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester?
You can request a quote for 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.