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

C24H22N2O2S — CID 87165258

IUPACN-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3C)c2)cc1C
InChIInChI=1S/C24H22N2O2S/c1-17-9-12-23(13-19(17)3)29(4,28)26-24(27)22-14-20(15-25-16-22)10-11-21-8-6-5-7-18(21)2/h5-9,12-16H,1-4H3
InChIKeyWFXHJCCLTQYTRE-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.70
Rot. Bonds2

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

N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165258) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165258
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3C)c2)cc1C
InChIInChI=1S/C24H22N2O2S/c1-17-9-12-23(13-19(17)3)29(4,28)26-24(27)22-14-20(15-25-16-22)10-11-21-8-6-5-7-18(21)2/h5-9,12-16H,1-4H3
InChIKeyWFXHJCCLTQYTRE-UHFFFAOYSA-N
XLogP4.70
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.70
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-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide (CID 87165258) is N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3C)c2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is WFXHJCCLTQYTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-17-9-12-23(13-19(17)3)29(4,28)26-24(27)22-14-20(15-25-16-22)10-11-21-8-6-5-7-18(21)2/h5-9,12-16H,1-4H3.
What are the key properties of N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide?
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).