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

C28H22N4O3S — CID 40601540

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

(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide (PubChem CID 40601540) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
• PubChem CID: 40601540
• Molecular Formula: C28H22N4O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.14
• IUPAC Name: (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
• SMILES: Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H22N4O3S/c1-18-13-14-22(15-26(18)32(34)35)30-27(33)19(2)36-28-24(17-29)23(20-9-5-3-6-10-20)16-25(31-28)21-11-7-4-8-12-21/h3-16,19H,1-2H3,(H,30,33)/t19-/m1/s1
• InChIKey: PFWVPHVQLXCMBZ-LJQANCHMSA-N
• XLogP: 6.62
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	6.62
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 (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide?

The IUPAC name of (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide (CID 40601540) is (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide.

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

The canonical SMILES for (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1[N+](=O)[O-].

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

The InChIKey is PFWVPHVQLXCMBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-18-13-14-22(15-26(18)32(34)35)30-27(33)19(2)36-28-24(17-29)23(20-9-5-3-6-10-20)16-25(31-28)21-11-7-4-8-12-21/h3-16,19H,1-2H3,(H,30,33)/t19-/m1/s1.

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

(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide has a molecular weight of 494.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 40601540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).