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

C35H28N4O5S — CID 3131127

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

2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3131127) has the molecular formula C35H28N4O5S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 3131127
• Molecular Formula: C35H28N4O5S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.18
• IUPAC Name: 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: CCOc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H28N4O5S/c1-2-43-33-18-26(16-17-32(33)44-22-24-10-5-3-6-11-24)29-20-31(25-12-7-4-8-13-25)38-35(30(29)21-36)45-23-34(40)37-27-14-9-15-28(19-27)39(41)42/h3-20H,2,22-23H2,1H3,(H,37,40)
• InChIKey: FLVFNNNVWISRSS-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'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-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3131127) is 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide is CCOc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)ccc1OCc1ccccc1.

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

The InChIKey is FLVFNNNVWISRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O5S/c1-2-43-33-18-26(16-17-32(33)44-22-24-10-5-3-6-11-24)29-20-31(25-12-7-4-8-13-25)38-35(30(29)21-36)45-23-34(40)37-27-14-9-15-28(19-27)39(41)42/h3-20H,2,22-23H2,1H3,(H,37,40).

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

2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 616.70 g/mol, XLogP of 7.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3131127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).