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

C23H19ClN2O2S — CID 87165414

IUPAC5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Cl)c2)cc1C
InChIInChI=1S/C23H19ClN2O2S/c1-16-8-11-21(12-17(16)2)29(3,28)26-23(27)20-13-18(14-25-15-20)9-10-19-6-4-5-7-22(19)24/h4-8,11-15H,1-3H3
InChIKeyWAIYTVSAEGHDMY-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.05
Rot. Bonds2

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

5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165414) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165414
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Cl)c2)cc1C
InChIInChI=1S/C23H19ClN2O2S/c1-16-8-11-21(12-17(16)2)29(3,28)26-23(27)20-13-18(14-25-15-20)9-10-19-6-4-5-7-22(19)24/h4-8,11-15H,1-3H3
InChIKeyWAIYTVSAEGHDMY-UHFFFAOYSA-N
XLogP5.05
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.05
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-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165414) is 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Cl)c2)cc1C.
What is the InChIKey of 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is WAIYTVSAEGHDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-16-8-11-21(12-17(16)2)29(3,28)26-23(27)20-13-18(14-25-15-20)9-10-19-6-4-5-7-22(19)24/h4-8,11-15H,1-3H3.
What are the key properties of 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).