6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one

C21H20FNO2S — CID 54715988

IUPAC6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one
SMILESCC(C)(C)c1cc(O)c(Sc2ccccc2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FNO2S/c1-21(2,3)18-13-17(24)19(26-16-7-5-4-6-8-16)20(25)23(18)15-11-9-14(22)10-12-15/h4-13,24H,1-3H3
InChIKeyNWGPLXBHJRBWIA-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.13
Rot. Bonds3

About 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one

6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one (PubChem CID 54715988) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one.

Molecular Properties

Compound Name6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one
PubChem CID54715988
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one
SMILESCC(C)(C)c1cc(O)c(Sc2ccccc2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FNO2S/c1-21(2,3)18-13-17(24)19(26-16-7-5-4-6-8-16)20(25)23(18)15-11-9-14(22)10-12-15/h4-13,24H,1-3H3
InChIKeyNWGPLXBHJRBWIA-UHFFFAOYSA-N
XLogP5.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one?
The IUPAC name of 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one (CID 54715988) is 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one.
What is the SMILES notation for 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one?
The canonical SMILES for 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one is CC(C)(C)c1cc(O)c(Sc2ccccc2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one?
The InChIKey is NWGPLXBHJRBWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-21(2,3)18-13-17(24)19(26-16-7-5-4-6-8-16)20(25)23(18)15-11-9-14(22)10-12-15/h4-13,24H,1-3H3.
What are the key properties of 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one?
6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one has a molecular weight of 369.46 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-3-phenylsulfanylpyridin-2-one is sourced from PubChem (CID 54715988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).