1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one

C15H18N2O2S — CID 88945473

IUPAC1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one
SMILESO=c1c(O)c(CNCCS)ccn1Cc1ccccc1
InChIInChI=1S/C15H18N2O2S/c18-14-13(10-16-7-9-20)6-8-17(15(14)19)11-12-4-2-1-3-5-12/h1-6,8,16,18,20H,7,9-11H2
InChIKeyQXIGPIYNZJTNFN-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.62
Rot. Bonds6

About 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one

1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one (PubChem CID 88945473) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one
PubChem CID88945473
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one
SMILESO=c1c(O)c(CNCCS)ccn1Cc1ccccc1
InChIInChI=1S/C15H18N2O2S/c18-14-13(10-16-7-9-20)6-8-17(15(14)19)11-12-4-2-1-3-5-12/h1-6,8,16,18,20H,7,9-11H2
InChIKeyQXIGPIYNZJTNFN-UHFFFAOYSA-N
XLogP1.62
TPSA54.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one (CID 88945473) is 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one is O=c1c(O)c(CNCCS)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
The InChIKey is QXIGPIYNZJTNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14-13(10-16-7-9-20)6-8-17(15(14)19)11-12-4-2-1-3-5-12/h1-6,8,16,18,20H,7,9-11H2.
What are the key properties of 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one has a molecular weight of 290.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one is sourced from PubChem (CID 88945473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).