4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one

C21H24N2O6S — CID 54703574

IUPAC4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one
SMILESCc1cc(O)c(C(c2cccs2)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO
InChIInChI=1S/C21H24N2O6S/c1-12-10-14(26)17(20(28)22(12)5-7-24)19(16-4-3-9-30-16)18-15(27)11-13(2)23(6-8-25)21(18)29/h3-4,9-11,19,24-27H,5-8H2,1-2H3
InChIKeyIOYOULXCYSEDOX-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.26
Rot. Bonds7

About 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one

4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one (PubChem CID 54703574) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one
PubChem CID54703574
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one
SMILESCc1cc(O)c(C(c2cccs2)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO
InChIInChI=1S/C21H24N2O6S/c1-12-10-14(26)17(20(28)22(12)5-7-24)19(16-4-3-9-30-16)18-15(27)11-13(2)23(6-8-25)21(18)29/h3-4,9-11,19,24-27H,5-8H2,1-2H3
InChIKeyIOYOULXCYSEDOX-UHFFFAOYSA-N
XLogP1.26
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
The IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one (CID 54703574) is 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one.
What is the SMILES notation for 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
The canonical SMILES for 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one is Cc1cc(O)c(C(c2cccs2)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO.
What is the InChIKey of 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
The InChIKey is IOYOULXCYSEDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-12-10-14(26)17(20(28)22(12)5-7-24)19(16-4-3-9-30-16)18-15(27)11-13(2)23(6-8-25)21(18)29/h3-4,9-11,19,24-27H,5-8H2,1-2H3.
What are the key properties of 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one has a molecular weight of 432.50 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-hydroxyethyl)-3-[[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one is sourced from PubChem (CID 54703574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).