5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one

C22H16N4O3S — CID 172600323

IUPAC5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc(=O)[nH]c4)nccc3cn2)cc1
InChIInChI=1S/C22H16N4O3S/c1-30(28,29)18-6-4-17(5-7-18)26-21-12-19-16(14-24-21)10-11-23-20(19)8-2-15-3-9-22(27)25-13-15/h3-7,9-14H,1H3,(H,24,26)(H,25,27)
InChIKeyDFYHDPCGTFWBPP-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.87
Rot. Bonds3

About 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one

5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one (PubChem CID 172600323) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
PubChem CID172600323
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc(=O)[nH]c4)nccc3cn2)cc1
InChIInChI=1S/C22H16N4O3S/c1-30(28,29)18-6-4-17(5-7-18)26-21-12-19-16(14-24-21)10-11-23-20(19)8-2-15-3-9-22(27)25-13-15/h3-7,9-14H,1H3,(H,24,26)(H,25,27)
InChIKeyDFYHDPCGTFWBPP-UHFFFAOYSA-N
XLogP2.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one (CID 172600323) is 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one is CS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc(=O)[nH]c4)nccc3cn2)cc1.
What is the InChIKey of 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one?
The InChIKey is DFYHDPCGTFWBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-30(28,29)18-6-4-17(5-7-18)26-21-12-19-16(14-24-21)10-11-23-20(19)8-2-15-3-9-22(27)25-13-15/h3-7,9-14H,1H3,(H,24,26)(H,25,27).
What are the key properties of 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one?
5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one has a molecular weight of 416.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one is sourced from PubChem (CID 172600323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).