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

C24H21FN2O2S — CID 87165263

IUPACN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)c1
InChIInChI=1S/C24H21FN2O2S/c1-16-9-17(2)11-22(10-16)30(4,29)27-24(28)21-13-20(14-26-15-21)6-5-19-7-8-23(25)18(3)12-19/h7-15H,1-4H3
InChIKeyJIGFEOLCYSNEGM-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.84
Rot. Bonds2

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

N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165263) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165263
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC NameN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)c1
InChIInChI=1S/C24H21FN2O2S/c1-16-9-17(2)11-22(10-16)30(4,29)27-24(28)21-13-20(14-26-15-21)6-5-19-7-8-23(25)18(3)12-19/h7-15H,1-4H3
InChIKeyJIGFEOLCYSNEGM-UHFFFAOYSA-N
XLogP4.84
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.84
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-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (CID 87165263) is N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is Cc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is JIGFEOLCYSNEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-16-9-17(2)11-22(10-16)30(4,29)27-24(28)21-13-20(14-26-15-21)6-5-19-7-8-23(25)18(3)12-19/h7-15H,1-4H3.
What are the key properties of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 4.84, 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-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).