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

C29H24N4O4S — CID 3125953

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

2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 3125953) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• PubChem CID: 3125953
• Molecular Formula: C29H24N4O4S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• SMILES: CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C29H24N4O4S/c1-3-37-23-13-10-21(11-14-23)26-16-24(20-7-5-4-6-8-20)25(17-30)29(32-26)38-18-28(34)31-22-12-9-19(2)27(15-22)33(35)36/h4-16H,3,18H2,1-2H3,(H,31,34)
• InChIKey: CJCNNIMZGOLMIK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	6.63
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-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 3125953) is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1.

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

The InChIKey is CJCNNIMZGOLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-3-37-23-13-10-21(11-14-23)26-16-24(20-7-5-4-6-8-20)25(17-30)29(32-26)38-18-28(34)31-22-12-9-19(2)27(15-22)33(35)36/h4-16H,3,18H2,1-2H3,(H,31,34).

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

2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 524.60 g/mol, XLogP of 6.63, 9 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-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 3125953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).