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

C28H21N3O5S — CID 3125950

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

(4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 3125950) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
• PubChem CID: 3125950
• Molecular Formula: C28H21N3O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.12
• IUPAC Name: (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
• SMILES: CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C28H21N3O5S/c1-2-35-22-12-8-20(9-13-22)26-16-24(19-6-4-3-5-7-19)25(17-29)28(30-26)37-18-27(32)36-23-14-10-21(11-15-23)31(33)34/h3-16H,2,18H2,1H3
• InChIKey: PDFJXDKKJSZYTL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 115.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate?

The IUPAC name of (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate (CID 3125950) is (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate.

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

The canonical SMILES for (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is PDFJXDKKJSZYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5S/c1-2-35-22-12-8-20(9-13-22)26-16-24(19-6-4-3-5-7-19)25(17-29)28(30-26)37-18-27(32)36-23-14-10-21(11-15-23)31(33)34/h3-16H,2,18H2,1H3.

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

(4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 511.56 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 3125950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).