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

C28H22N4O4S — CID 3125947

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

2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3125947) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3125947
• Molecular Formula: C28H22N4O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C28H22N4O4S/c1-2-36-23-14-8-20(9-15-23)26-16-24(19-6-4-3-5-7-19)25(17-29)28(31-26)37-18-27(33)30-21-10-12-22(13-11-21)32(34)35/h3-16H,2,18H2,1H3,(H,30,33)
• InChIKey: DVDLRPGZBBVRRW-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	6.32
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-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3125947) is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is CCOc1ccc(-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-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is DVDLRPGZBBVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-2-36-23-14-8-20(9-15-23)26-16-24(19-6-4-3-5-7-19)25(17-29)28(31-26)37-18-27(33)30-21-10-12-22(13-11-21)32(34)35/h3-16H,2,18H2,1H3,(H,30,33).

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

2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 510.58 g/mol, XLogP of 6.32, 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-nitrophenyl)acetamide is sourced from PubChem (CID 3125947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).