2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide

C17H20N2O4S — CID 56761933

IUPAC2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCOc1cn(CC(=O)NCCSc2ccccc2)c(CO)cc1=O
InChIInChI=1S/C17H20N2O4S/c1-23-16-10-19(13(12-20)9-15(16)21)11-17(22)18-7-8-24-14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11-12H2,1H3,(H,18,22)
InChIKeyBMGHGSFJJTXWDF-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.26
Rot. Bonds8

About 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide

2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 56761933) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID56761933
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCOc1cn(CC(=O)NCCSc2ccccc2)c(CO)cc1=O
InChIInChI=1S/C17H20N2O4S/c1-23-16-10-19(13(12-20)9-15(16)21)11-17(22)18-7-8-24-14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11-12H2,1H3,(H,18,22)
InChIKeyBMGHGSFJJTXWDF-UHFFFAOYSA-N
XLogP1.26
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 56763704
N-(2,4-difluorophenyl)-2-[5-methoxy-4-oxo-2-(phenylsulfanylmethyl)-1-pyridinyl]acetamide
CID 26844680
2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide
CID 18587704
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8997761
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 53367911
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2261372
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 26444764
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9029313
3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
N-(3-chlorophenyl)-2-[5-methoxy-2-[(4-methylphenyl)sulfanylmethyl]-4-oxo-1-pyridinyl]acetamide
CID 22585241
2-[2-[(4-chlorophenyl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methoxyphenyl)acetamide
CID 26844686
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667587

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide (CID 56761933) is 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide is COc1cn(CC(=O)NCCSc2ccccc2)c(CO)cc1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is BMGHGSFJJTXWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-23-16-10-19(13(12-20)9-15(16)21)11-17(22)18-7-8-24-14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11-12H2,1H3,(H,18,22).
What are the key properties of 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide?
2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 348.42 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 56761933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).