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

C24H20FN3O3S — CID 87165356

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

N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165356) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 87165356
• Molecular Formula: C24H20FN3O3S
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.12
• IUPAC Name: N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
• SMILES: CC(=O)Nc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1
• InChI: InChI=1S/C24H20FN3O3S/c1-16-12-18(6-11-23(16)25)4-5-19-13-20(15-26-14-19)24(30)28-32(3,31)22-9-7-21(8-10-22)27-17(2)29/h6-15H,1-3H3,(H,27,29)
• InChIKey: OXQSQAXLWBEWJG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (CID 87165356) is N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is CC(=O)Nc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1.

What is the InChIKey of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?

The InChIKey is OXQSQAXLWBEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-16-12-18(6-11-23(16)25)4-5-19-13-20(15-26-14-19)24(30)28-32(3,31)22-9-7-21(8-10-22)27-17(2)29/h6-15H,1-3H3,(H,27,29).

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

N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).