2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide

C30H26N4O4S — CID 3125920

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 3125920) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
• PubChem CID: 3125920
• Molecular Formula: C30H26N4O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3C)c2C#N)cc1
• InChI: InChI=1S/C30H26N4O4S/c1-18-5-7-22(8-6-18)28-16-25(21-9-12-24(38-4)13-10-21)26(17-31)30(33-28)39-20(3)29(35)32-27-14-11-23(34(36)37)15-19(27)2/h5-16,20H,1-4H3,(H,32,35)
• InChIKey: PARWSUUIJGPLIH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.94
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-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide?

The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 3125920) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3C)c2C#N)cc1.

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

The InChIKey is PARWSUUIJGPLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-18-5-7-22(8-6-18)28-16-25(21-9-12-24(38-4)13-10-21)26(17-31)30(33-28)39-20(3)29(35)32-27-14-11-23(34(36)37)15-19(27)2/h5-16,20H,1-4H3,(H,32,35).

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

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 538.63 g/mol, XLogP of 6.94, 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-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 3125920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).