2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide

C29H25N3O2S — CID 2793102

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 2793102) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
• PubChem CID: 2793102
• Molecular Formula: C29H25N3O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC(C)c3ccccc3)c2C#N)cc1
• InChI: InChI=1S/C29H25N3O2S/c1-20(21-9-5-3-6-10-21)31-28(33)19-35-29-26(18-30)25(22-13-15-24(34-2)16-14-22)17-27(32-29)23-11-7-4-8-12-23/h3-17,20H,19H2,1-2H3,(H,31,33)
• InChIKey: NNMMSCROSDSKNI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 2793102) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide?

The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC(C)c3ccccc3)c2C#N)cc1.

What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide?

The InChIKey is NNMMSCROSDSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-20(21-9-5-3-6-10-21)31-28(33)19-35-29-26(18-30)25(22-13-15-24(34-2)16-14-22)17-27(32-29)23-11-7-4-8-12-23/h3-17,20H,19H2,1-2H3,(H,31,33).

What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide?

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 479.61 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2793102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).