1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
TL;DR: 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (CAS 384803-98-9) is a chemical compound with molecular formula C17H16N2O6S and molecular weight 376.07 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)-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
Also Known As: 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one, 3-[4,6-dihydroxy-1-(prop-2-en-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]-6,7-dimethoxy-2-benzofuran-1(3H)-one, 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-(prop-2-en-1-yl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one, 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
| Molecular Formula | C17H16N2O6S |
|---|---|
| Molecular Weight | 376.07 g/mol |
| LogP | 2.07449 |
| Topological Polar Surface Area | 102.78 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 376.0729 |
| Heavy Atoms | 26 |
| Complexity | 1023.1339 |
Chemical Identifiers
| CAS Number | 384803-98-9 |
|---|---|
| SMILES | COC1=C(C2=C(C=C1)C(OC2=O)C3=C(N(C(=S)NC3=O)CC=C)O)OC |
Product Overview
1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (CAS 384803-98-9), with molecular formula C17H16N2O6S and molecular weight 376.07 g/mol. IUPAC: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
Chemical Property Profile of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Property Insights of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
The XLogP value of 2.07449 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. The TPSA of 102.78 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. Following Lipinski's Rule of Five, 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one has 2 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-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The CAS number of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is 384803-98-9.
What is the molecular formula of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The molecular formula of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is C17H16N2O6S.
What is the molecular weight of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The molecular weight of 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is 376.07 g/mol.
Where can I buy 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
You can request a quote for 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-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 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 1-allyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.