2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide

C31H30N4O4S — CID 23998211

About 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide (PubChem CID 23998211) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide
• PubChem CID: 23998211
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide
• SMILES: CCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1cccc(C)n1
• InChI: InChI=1S/C31H30N4O4S/c1-6-27(30(36)35-28-14-10-11-19(2)33-28)40-31-23(18-32)22(17-24(34-31)20-12-8-7-9-13-20)21-15-25(37-3)29(39-5)26(16-21)38-4/h7-17,27H,6H2,1-5H3,(H,33,35,36)
• InChIKey: WWHBVIKNXLBMBK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	6.53
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide?

The IUPAC name of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide (CID 23998211) is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide.

What is the SMILES notation for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide?

The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide is CCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1cccc(C)n1.

What is the InChIKey of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide?

The InChIKey is WWHBVIKNXLBMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-6-27(30(36)35-28-14-10-11-19(2)33-28)40-31-23(18-32)22(17-24(34-31)20-12-8-7-9-13-20)21-15-25(37-3)29(39-5)26(16-21)38-4/h7-17,27H,6H2,1-5H3,(H,33,35,36).

What are the key properties of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide?

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide has a molecular weight of 554.67 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide is sourced from PubChem (CID 23998211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).