2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide

C24H22N4O3S — CID 4264154

About 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide

2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 4264154) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 4264154
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C24H22N4O3S/c1-24(2,3)21-13-19(16-8-5-4-6-9-16)20(14-25)23(27-21)32-15-22(29)26-17-10-7-11-18(12-17)28(30)31/h4-13H,15H2,1-3H3,(H,26,29)
• InChIKey: RAIRZMOPSFWTGI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 4264154) is 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide is CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1.

What is the InChIKey of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide?

The InChIKey is RAIRZMOPSFWTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-24(2,3)21-13-19(16-8-5-4-6-9-16)20(14-25)23(27-21)32-15-22(29)26-17-10-7-11-18(12-17)28(30)31/h4-13H,15H2,1-3H3,(H,26,29).

What are the key properties of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide?

2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 4264154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).