N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide

C22H18N2O2S — CID 572423

IUPACN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H18N2O2S/c1-17-8-12-21(13-9-17)27(2,26)24-22(25)20-14-19(15-23-16-20)11-10-18-6-4-3-5-7-18/h3-9,12-16H,1-2H3
InChIKeyCOJOXMUWAXTTQX-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.09
Rot. Bonds2

About N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide

N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide (PubChem CID 572423) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
PubChem CID572423
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H18N2O2S/c1-17-8-12-21(13-9-17)27(2,26)24-22(25)20-14-19(15-23-16-20)11-10-18-6-4-3-5-7-18/h3-9,12-16H,1-2H3
InChIKeyCOJOXMUWAXTTQX-UHFFFAOYSA-N
XLogP4.09
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-nicotinamide
CID 44475062
N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CID 44201382
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]pyridine-3-carboxamide
CID 130431491
N-(4-{[(4-methylphenyl)sulfonyl]amino}phenyl)pyridine-3-carboxamide
CID 1124626
1-(4-Methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 130431458
N3-(1-methyl-1-oxo-1-phenyl-lambda~6~-sulfanylidene)-2-(methylthio)nicotinamide
CID 2819887
1-[(4-Ethylphenyl)sulfonyl]-4-(3-pyridinylcarbonyl)piperazine
CID 2971179
N-(4-methylphenyl)sulfonylpyridine-3-carboxamide
CID 1500232
2-((4-Methylphenyl)thio)-3-pyridinecarboxamide
CID 2774904
2-phenylsulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 24818281
6-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155511190

Frequently Asked Questions

What is the IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
The IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide (CID 572423) is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
The canonical SMILES for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
The InChIKey is COJOXMUWAXTTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-17-8-12-21(13-9-17)27(2,26)24-22(25)20-14-19(15-23-16-20)11-10-18-6-4-3-5-7-18/h3-9,12-16H,1-2H3.
What are the key properties of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 572423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).