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

C22H17FN2O2S — CID 87165323

IUPAC5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESCc1cc(C#Cc2cncc(C(=O)N=S(C)(=O)c3ccccc3)c2)ccc1F
InChIInChI=1S/C22H17FN2O2S/c1-16-12-17(10-11-21(16)23)8-9-18-13-19(15-24-14-18)22(26)25-28(2,27)20-6-4-3-5-7-20/h3-7,10-15H,1-2H3
InChIKeyASAAEPSFFOLAHO-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.23
Rot. Bonds2

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

5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 87165323) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID87165323
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESCc1cc(C#Cc2cncc(C(=O)N=S(C)(=O)c3ccccc3)c2)ccc1F
InChIInChI=1S/C22H17FN2O2S/c1-16-12-17(10-11-21(16)23)8-9-18-13-19(15-24-14-18)22(26)25-28(2,27)20-6-4-3-5-7-20/h3-7,10-15H,1-2H3
InChIKeyASAAEPSFFOLAHO-UHFFFAOYSA-N
XLogP4.23
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.23
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
N3-(1-methyl-1-oxo-1-phenyl-lambda~6~-sulfanylidene)-2-(methylthio)nicotinamide
CID 2819887
N-[bis(3-hydroxypropyl)-oxo-lambda6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 118130093
3-N,5-N-bis-(4-methylphenyl)sulfonylpyridine-3,5-dicarboxamide
CID 57396409
3-N,5-N-bis[(4-fluorophenyl)sulfonyl]pyridine-3,5-dicarboxamide
CID 57399860
6-[(2-fluoro-3-methylphenyl)methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46897453
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
[(S)-3-(p-fluorophenylsulfonyl)-1-piperidyl](3-pyridyl)methanone
CID 99903319
(S)-5-[(2-fluorophenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952433

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 87165323) is 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is Cc1cc(C#Cc2cncc(C(=O)N=S(C)(=O)c3ccccc3)c2)ccc1F.
What is the InChIKey of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is ASAAEPSFFOLAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-16-12-17(10-11-21(16)23)8-9-18-13-19(15-24-14-18)22(26)25-28(2,27)20-6-4-3-5-7-20/h3-7,10-15H,1-2H3.
What are the key properties of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.23, 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-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 87165323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).