N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide

C15H16N2O2S — CID 2920968

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-2-5-13(6-3-11)20-9-8-16-15(19)12-4-7-14(18)17-10-12/h2-7,10H,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyNAEXLIATRYJQGK-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.21
Rot. Bonds5

About N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 2920968) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID2920968
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-2-5-13(6-3-11)20-9-8-16-15(19)12-4-7-14(18)17-10-12/h2-7,10H,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyNAEXLIATRYJQGK-UHFFFAOYSA-N
XLogP2.21
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide (CID 2920968) is N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide is Cc1ccc(SCCNC(=O)c2ccc(=O)[nH]c2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is NAEXLIATRYJQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-2-5-13(6-3-11)20-9-8-16-15(19)12-4-7-14(18)17-10-12/h2-7,10H,8-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 288.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 2920968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).