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

C32H31N3O4S — CID 23886622

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

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide (PubChem CID 23886622) has the molecular formula C32H31N3O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
• PubChem CID: 23886622
• Molecular Formula: C32H31N3O4S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
• SMILES: COc1cc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(C)c(C)c3)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C32H31N3O4S/c1-19-12-13-24(14-20(19)2)34-31(36)21(3)40-32-26(18-33)25(17-27(35-32)22-10-8-7-9-11-22)23-15-28(37-4)30(39-6)29(16-23)38-5/h7-17,21H,1-6H3,(H,34,36)
• InChIKey: HUOROLSVLFPDRH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	7.05
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide (CID 23886622) is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide.

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

The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide is COc1cc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(C)c(C)c3)c2C#N)cc(OC)c1OC.

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

The InChIKey is HUOROLSVLFPDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S/c1-19-12-13-24(14-20(19)2)34-31(36)21(3)40-32-26(18-33)25(17-27(35-32)22-10-8-7-9-11-22)23-15-28(37-4)30(39-6)29(16-23)38-5/h7-17,21H,1-6H3,(H,34,36).

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

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 553.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 23886622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).