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

C29H24N4O5S — CID 3128562

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

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3128562) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 3128562
• Molecular Formula: C29H24N4O5S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.15
• IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c2C#N)cc1
• InChI: InChI=1S/C29H24N4O5S/c1-18-4-6-20(7-5-18)26-15-23(19-8-10-21(37-2)11-9-19)24(16-30)29(32-26)39-17-28(34)31-25-13-12-22(38-3)14-27(25)33(35)36/h4-15H,17H2,1-3H3,(H,31,34)
• InChIKey: XCVSMPZHFBZQRI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3128562) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

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

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

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

The InChIKey is XCVSMPZHFBZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-18-4-6-20(7-5-18)26-15-23(19-8-10-21(37-2)11-9-19)24(16-30)29(32-26)39-17-28(34)31-25-13-12-22(38-3)14-27(25)33(35)36/h4-15H,17H2,1-3H3,(H,31,34).

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

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 540.60 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3128562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).