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

C23H19BrN2O2S — CID 87164831

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

5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87164831) has the molecular formula C23H19BrN2O2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
• PubChem CID: 87164831
• Molecular Formula: C23H19BrN2O2S
• Molecular Weight: 467.39 g/mol
• Exact Mass: 466.04
• IUPAC Name: 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
• SMILES: Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(Br)cc3)c2)cc1C
• InChI: InChI=1S/C23H19BrN2O2S/c1-16-4-11-22(12-17(16)2)29(3,28)26-23(27)20-13-19(14-25-15-20)6-5-18-7-9-21(24)10-8-18/h4,7-15H,1-3H3
• InChIKey: ZSSWNMLXUXCONZ-UHFFFAOYSA-N
• XLogP: 5.16
• 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	467.39
LogP ≤ 5	5.16
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-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87164831) is 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(Br)cc3)c2)cc1C.

What is the InChIKey of 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

The InChIKey is ZSSWNMLXUXCONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2S/c1-16-4-11-22(12-17(16)2)29(3,28)26-23(27)20-13-19(14-25-15-20)6-5-18-7-9-21(24)10-8-18/h4,7-15H,1-3H3.

What are the key properties of 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 467.39 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87164831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).