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

C22H17FN2O2S — CID 87164967

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C22H17FN2O2S/c1-16-5-3-8-21(11-16)28(2,27)25-22(26)19-12-18(14-24-15-19)10-9-17-6-4-7-20(23)13-17/h3-8,11-15H,1-2H3
InChIKeyBQSKOSADBWUPPI-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.23
Rot. Bonds2

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

5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87164967) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87164967
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C22H17FN2O2S/c1-16-5-3-8-21(11-16)28(2,27)25-22(26)19-12-18(14-24-15-19)10-9-17-6-4-7-20(23)13-17/h3-8,11-15H,1-2H3
InChIKeyBQSKOSADBWUPPI-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
N-[[4-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155514466
N-[[4-[[(2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155540254
N-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155546609
N-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155564220
N3-(1-methyl-1-oxo-1-phenyl-lambda~6~-sulfanylidene)-2-(methylthio)nicotinamide
CID 2819887
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
S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate
CID 2821409
N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
US20250115569, Example 52
CID 169934007
US20250115569, Example 51
CID 176509329

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87164967) is 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is BQSKOSADBWUPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-16-5-3-8-21(11-16)28(2,27)25-22(26)19-12-18(14-24-15-19)10-9-17-6-4-7-20(23)13-17/h3-8,11-15H,1-2H3.
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-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-(3-fluorophenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87164967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).