2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide

C33H33N3O3S — CID 23886406

About 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide (PubChem CID 23886406) has the molecular formula C33H33N3O3S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide
• PubChem CID: 23886406
• Molecular Formula: C33H33N3O3S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide
• SMILES: CCc1cccc(C)c1NC(=O)C(CC)Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N
• InChI: InChI=1S/C33H33N3O3S/c1-6-22-16-11-13-21(3)30(22)36-32(37)29(7-2)40-33-26(20-34)25(19-27(35-33)23-14-9-8-10-15-23)24-17-12-18-28(38-4)31(24)39-5/h8-19,29H,6-7H2,1-5H3,(H,36,37)
• InChIKey: AMBSEFQTIRMFEI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide?

The IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide (CID 23886406) is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide.

What is the SMILES notation for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide?

The canonical SMILES for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide is CCc1cccc(C)c1NC(=O)C(CC)Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N.

What is the InChIKey of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide?

The InChIKey is AMBSEFQTIRMFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3S/c1-6-22-16-11-13-21(3)30(22)36-32(37)29(7-2)40-33-26(20-34)25(19-27(35-33)23-14-9-8-10-15-23)24-17-12-18-28(38-4)31(24)39-5/h8-19,29H,6-7H2,1-5H3,(H,36,37).

What are the key properties of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide?

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide has a molecular weight of 551.71 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide is sourced from PubChem (CID 23886406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).