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

C23H19ClN2O2S — CID 87165414

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 Name: 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
• PubChem CID: 87165414
• Molecular Formula: C23H19ClN2O2S
• Molecular Weight: 422.94 g/mol
• Exact Mass: 422.09
• IUPAC Name: 5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
• SMILES: Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Cl)c2)cc1C
• InChI: 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
• InChIKey: WAIYTVSAEGHDMY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 59.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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).