5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one

C25H23NO3S — CID 54721710

IUPAC5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccncc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C25H23NO3S/c27-22-17-25(21-12-15-26-16-13-21,14-11-19-7-3-1-4-8-19)29-24(28)23(22)30-18-20-9-5-2-6-10-20/h1-10,12-13,15-16,27H,11,14,17-18H2
InChIKeyHPUDQBKRGJCREA-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.56
Rot. Bonds7

About 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one (PubChem CID 54721710) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one
PubChem CID54721710
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccncc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C25H23NO3S/c27-22-17-25(21-12-15-26-16-13-21,14-11-19-7-3-1-4-8-19)29-24(28)23(22)30-18-20-9-5-2-6-10-20/h1-10,12-13,15-16,27H,11,14,17-18H2
InChIKeyHPUDQBKRGJCREA-UHFFFAOYSA-N
XLogP5.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one (CID 54721710) is 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one is O=C1OC(CCc2ccccc2)(c2ccncc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one?
The InChIKey is HPUDQBKRGJCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c27-22-17-25(21-12-15-26-16-13-21,14-11-19-7-3-1-4-8-19)29-24(28)23(22)30-18-20-9-5-2-6-10-20/h1-10,12-13,15-16,27H,11,14,17-18H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one has a molecular weight of 417.53 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-(2-phenylethyl)-2-pyridin-4-yl-3H-pyran-6-one is sourced from PubChem (CID 54721710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).