5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
TL;DR: 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (CAS 491606-98-5) is a chemical compound with molecular formula C18H20N2O6S and molecular weight 392.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
Also Known As: 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one, 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one, 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
| Molecular Formula | C18H20N2O6S |
|---|---|
| Molecular Weight | 392.10 g/mol |
| LogP | 2.40169 |
| Topological Polar Surface Area | 91.92 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 392.10422 |
| Heavy Atoms | 27 |
| Complexity | 1039.6132 |
Chemical Identifiers
| CAS Number | 491606-98-5 |
|---|---|
| SMILES | CCN1C(=C(C(=O)N(C1=S)CC)C2C3=C(C(=C(C=C3)OC)OC)C(=O)O2)O |
Product Overview
5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (CAS 491606-98-5), with molecular formula C18H20N2O6S and molecular weight 392.10 g/mol. IUPAC: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
Chemical Property Profile of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Property Insights of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
The XLogP value of 2.40169 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. The TPSA of 91.92 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. Following Lipinski's Rule of Five, 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one 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 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The CAS number of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is 491606-98-5.
What is the molecular formula of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The molecular formula of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is C18H20N2O6S.
What is the molecular weight of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The molecular weight of 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is 392.10 g/mol.
Where can I buy 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
You can request a quote for 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one 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-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.