5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

C23H19FN2O2S — CID 87164948

IUPAC5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1
InChIInChI=1S/C23H19FN2O2S/c1-16-4-9-21(10-5-16)29(3,28)26-23(27)20-13-19(14-25-15-20)7-6-18-8-11-22(24)17(2)12-18/h4-5,8-15H,1-3H3
InChIKeyYHEVTDLRWDXHBG-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.53
Rot. Bonds2

About 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87164948) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87164948
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1
InChIInChI=1S/C23H19FN2O2S/c1-16-4-9-21(10-5-16)29(3,28)26-23(27)20-13-19(14-25-15-20)7-6-18-8-11-22(24)17(2)12-18/h4-5,8-15H,1-3H3
InChIKeyYHEVTDLRWDXHBG-UHFFFAOYSA-N
XLogP4.53
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.53
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
6-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155511190
3-N,5-N-bis-(4-methylphenyl)sulfonylpyridine-3,5-dicarboxamide
CID 57396409
6-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 172435083
N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
US20250115569, Example 52
CID 169934007
US20250115569, Example 51
CID 176509329
US20250115569, Example 53
CID 176509330
Methanone, (3-fluorophenyl)[2-[4-(methylsulfonyl)phenyl]-3-pyridinyl]-
CID 11302699
(S)-5-[(2-fluorophenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952433
(S)-5-({4-[(2,6-difluorobenzoyl)amino]phenyl}ethynyl)-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952782
(S)-5-({4-[(4-fluorobenzoyl)amino]phenyl}ethynyl)-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952783

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87164948) is 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1.
What is the InChIKey of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is YHEVTDLRWDXHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c1-16-4-9-21(10-5-16)29(3,28)26-23(27)20-13-19(14-25-15-20)7-6-18-8-11-22(24)17(2)12-18/h4-5,8-15H,1-3H3.
What are the key properties of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87164948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).