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

C21H15FN2O2S — CID 24952433

IUPAC5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C21H15FN2O2S/c1-27(26,19-8-3-2-4-9-19)24-21(25)18-13-16(14-23-15-18)11-12-17-7-5-6-10-20(17)22/h2-10,13-15H,1H3/t27-/m0/s1
InChIKeyDRLXDHBWJLUKOX-MHZLTWQESA-N
MW378.43 g/mol
LogP3.92
Rot. Bonds2

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

5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24952433) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID24952433
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC Name5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C21H15FN2O2S/c1-27(26,19-8-3-2-4-9-19)24-21(25)18-13-16(14-23-15-18)11-12-17-7-5-6-10-20(17)22/h2-10,13-15H,1H3/t27-/m0/s1
InChIKeyDRLXDHBWJLUKOX-MHZLTWQESA-N
XLogP3.92
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24952433) is 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccccc2F)c1)c1ccccc1.
What is the InChIKey of 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is DRLXDHBWJLUKOX-MHZLTWQESA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-27(26,19-8-3-2-4-9-19)24-21(25)18-13-16(14-23-15-18)11-12-17-7-5-6-10-20(17)22/h2-10,13-15H,1H3/t27-/m0/s1.
What are the key properties of 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24952433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).