N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide

C21H16N2O2S — CID 2822405

IUPACN-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C21H16N2O2S/c1-26(25,20-10-6-3-7-11-20)23-21(24)19-14-18(15-22-16-19)13-12-17-8-4-2-5-9-17/h2-11,14-16H,1H3
InChIKeyXRDLIWOJXHQZSS-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.78
Rot. Bonds2

About N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide

N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide (PubChem CID 2822405) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
PubChem CID2822405
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC NameN-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C21H16N2O2S/c1-26(25,20-10-6-3-7-11-20)23-21(24)19-14-18(15-22-16-19)13-12-17-8-4-2-5-9-17/h2-11,14-16H,1H3
InChIKeyXRDLIWOJXHQZSS-UHFFFAOYSA-N
XLogP3.78
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.78
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 N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide?
The IUPAC name of N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide (CID 2822405) is N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide?
The canonical SMILES for N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cncc(C#Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide?
The InChIKey is XRDLIWOJXHQZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-26(25,20-10-6-3-7-11-20)23-21(24)19-14-18(15-22-16-19)13-12-17-8-4-2-5-9-17/h2-11,14-16H,1H3.
What are the key properties of N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide?
N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 2822405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).