2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide

C27H20N4O3S — CID 3127704

About 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 3127704) has the molecular formula C27H20N4O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
• PubChem CID: 3127704
• Molecular Formula: C27H20N4O3S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.13
• IUPAC Name: 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
• SMILES: CC(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H20N4O3S/c1-18(26(32)29-21-13-8-14-22(15-21)31(33)34)35-27-24(17-28)23(19-9-4-2-5-10-19)16-25(30-27)20-11-6-3-7-12-20/h2-16,18H,1H3,(H,29,32)
• InChIKey: XAPSEPJQXRKDRM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	6.31
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-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?

The IUPAC name of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide (CID 3127704) is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide.

What is the SMILES notation for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?

The canonical SMILES for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide is CC(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?

The InChIKey is XAPSEPJQXRKDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S/c1-18(26(32)29-21-13-8-14-22(15-21)31(33)34)35-27-24(17-28)23(19-9-4-2-5-10-19)16-25(30-27)20-11-6-3-7-12-20/h2-16,18H,1H3,(H,29,32).

What are the key properties of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 480.55 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 3127704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).