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

C16H20N2O2S — CID 22339926

IUPAC1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one
SMILESCSCCNCc1ccn(Cc2ccccc2)c(=O)c1O
InChIInChI=1S/C16H20N2O2S/c1-21-10-8-17-11-14-7-9-18(16(20)15(14)19)12-13-5-3-2-4-6-13/h2-7,9,17,19H,8,10-12H2,1H3
InChIKeyQGEIIBDJASWVRH-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.05
Rot. Bonds7

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

1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one (PubChem CID 22339926) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one
PubChem CID22339926
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one
SMILESCSCCNCc1ccn(Cc2ccccc2)c(=O)c1O
InChIInChI=1S/C16H20N2O2S/c1-21-10-8-17-11-14-7-9-18(16(20)15(14)19)12-13-5-3-2-4-6-13/h2-7,9,17,19H,8,10-12H2,1H3
InChIKeyQGEIIBDJASWVRH-UHFFFAOYSA-N
XLogP2.05
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one (CID 22339926) is 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one is CSCCNCc1ccn(Cc2ccccc2)c(=O)c1O.
What is the InChIKey of 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one?
The InChIKey is QGEIIBDJASWVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-21-10-8-17-11-14-7-9-18(16(20)15(14)19)12-13-5-3-2-4-6-13/h2-7,9,17,19H,8,10-12H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one?
1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one has a molecular weight of 304.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-4-[(2-methylsulfanylethylamino)methyl]pyridin-2-one is sourced from PubChem (CID 22339926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).