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

C26H17ClN4O3S — CID 3125459

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

2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3125459) has the molecular formula C26H17ClN4O3S and a molecular weight of 500.97 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 3125459
• Molecular Formula: C26H17ClN4O3S
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.07
• IUPAC Name: 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H17ClN4O3S/c27-19-11-9-18(10-12-19)24-14-22(17-5-2-1-3-6-17)23(15-28)26(30-24)35-16-25(32)29-20-7-4-8-21(13-20)31(33)34/h1-14H,16H2,(H,29,32)
• InChIKey: ZACUFZHJTWNHQX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3125459) is 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide is N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZACUFZHJTWNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O3S/c27-19-11-9-18(10-12-19)24-14-22(17-5-2-1-3-6-17)23(15-28)26(30-24)35-16-25(32)29-20-7-4-8-21(13-20)31(33)34/h1-14H,16H2,(H,29,32).

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

2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 500.97 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3125459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).