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

C23H19FN2O2S — CID 87165261

IUPACN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C23H19FN2O2S/c1-16-9-17(2)11-22(10-16)29(3,28)26-23(27)20-12-19(14-25-15-20)8-7-18-5-4-6-21(24)13-18/h4-6,9-15H,1-3H3
InChIKeyCSCHTGMDORXTJP-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.53
Rot. Bonds2

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

N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165261) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165261
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC NameN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C23H19FN2O2S/c1-16-9-17(2)11-22(10-16)29(3,28)26-23(27)20-12-19(14-25-15-20)8-7-18-5-4-6-21(24)13-18/h4-6,9-15H,1-3H3
InChIKeyCSCHTGMDORXTJP-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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide (CID 87165261) is N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide is Cc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is CSCHTGMDORXTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c1-16-9-17(2)11-22(10-16)29(3,28)26-23(27)20-12-19(14-25-15-20)8-7-18-5-4-6-21(24)13-18/h4-6,9-15H,1-3H3.
What are the key properties of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]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 N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).