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

C27H20N4O4S — CID 3119165

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

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3119165) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3119165
• Molecular Formula: C27H20N4O4S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2C#N)cc1
• InChI: InChI=1S/C27H20N4O4S/c1-35-22-13-7-18(8-14-22)23-15-25(19-5-3-2-4-6-19)30-27(24(23)16-28)36-17-26(32)29-20-9-11-21(12-10-20)31(33)34/h2-15H,17H2,1H3,(H,29,32)
• InChIKey: RLAXPNSSRMPTKB-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': '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-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3119165) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2C#N)cc1.

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

The InChIKey is RLAXPNSSRMPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-35-22-13-7-18(8-14-22)23-15-25(19-5-3-2-4-6-19)30-27(24(23)16-28)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-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

2-[[3-cyano-4-(4-methoxyphenyl)-6-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-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3119165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).