5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one

C22H20N2O6S — CID 135430110

IUPAC5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
SMILESCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20N2O6S/c1-4-31-22-23-19(25)16(20(26)24(22)12-8-6-5-7-9-12)17-13-10-11-14(28-2)18(29-3)15(13)21(27)30-17/h5-11,17,25H,4H2,1-3H3
InChIKeyZOWYOHIZAYDODE-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.33
Rot. Bonds6

About 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one

5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one (PubChem CID 135430110) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
PubChem CID135430110
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
SMILESCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20N2O6S/c1-4-31-22-23-19(25)16(20(26)24(22)12-8-6-5-7-9-12)17-13-10-11-14(28-2)18(29-3)15(13)21(27)30-17/h5-11,17,25H,4H2,1-3H3
InChIKeyZOWYOHIZAYDODE-UHFFFAOYSA-N
XLogP3.33
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
The IUPAC name of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one (CID 135430110) is 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one.
What is the SMILES notation for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
The canonical SMILES for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one is CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
The InChIKey is ZOWYOHIZAYDODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-4-31-22-23-19(25)16(20(26)24(22)12-8-6-5-7-9-12)17-13-10-11-14(28-2)18(29-3)15(13)21(27)30-17/h5-11,17,25H,4H2,1-3H3.
What are the key properties of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one has a molecular weight of 440.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one is sourced from PubChem (CID 135430110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).