2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide

C28H22N4O3S — CID 3126912

About 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 3126912) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
• PubChem CID: 3126912
• Molecular Formula: C28H22N4O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1
• InChI: InChI=1S/C28H22N4O3S/c1-18-11-13-20(14-12-18)24-16-26(21-7-4-3-5-8-21)31-28(25(24)17-29)36-19(2)27(33)30-22-9-6-10-23(15-22)32(34)35/h3-16,19H,1-2H3,(H,30,33)
• InChIKey: QJQJMYXJWYEHIF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	6.62
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-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide?

The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide (CID 3126912) is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1.

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

The InChIKey is QJQJMYXJWYEHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-18-11-13-20(14-12-18)24-16-26(21-7-4-3-5-8-21)31-28(25(24)17-29)36-19(2)27(33)30-22-9-6-10-23(15-22)32(34)35/h3-16,19H,1-2H3,(H,30,33).

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

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 494.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 3126912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).