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

C27H20N4O4S — CID 3118129

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3118129) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3118129
• Molecular Formula: C27H20N4O4S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C27H20N4O4S/c1-35-22-13-7-19(8-14-22)25-15-23(18-5-3-2-4-6-18)24(16-28)27(30-25)36-17-26(32)29-20-9-11-21(12-10-20)31(33)34/h2-15H,17H2,1H3,(H,29,32)
• InChIKey: KDXWZMSZJAUMRH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3118129) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is KDXWZMSZJAUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-35-22-13-7-19(8-14-22)25-15-23(18-5-3-2-4-6-18)24(16-28)27(30-25)36-17-26(32)29-20-9-11-21(12-10-20)31(33)34/h2-15H,17H2,1H3,(H,29,32).

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 496.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3118129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).