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

C33H33N3O4S — CID 23998161

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

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide (PubChem CID 23998161) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
• PubChem CID: 23998161
• Molecular Formula: C33H33N3O4S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
• SMILES: CCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C33H33N3O4S/c1-7-30(32(37)35-24-14-20(2)13-21(3)15-24)41-33-26(19-34)25(18-27(36-33)22-11-9-8-10-12-22)23-16-28(38-4)31(40-6)29(17-23)39-5/h8-18,30H,7H2,1-6H3,(H,35,37)
• InChIKey: BJMGNQOMUKPSDB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	7.44
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-(3,5-dimethylphenyl)butanamide?

The IUPAC name of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide (CID 23998161) is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide.

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

The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide is CCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1cc(C)cc(C)c1.

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

The InChIKey is BJMGNQOMUKPSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-7-30(32(37)35-24-14-20(2)13-21(3)15-24)41-33-26(19-34)25(18-27(36-33)22-11-9-8-10-12-22)23-16-28(38-4)31(40-6)29(17-23)39-5/h8-18,30H,7H2,1-6H3,(H,35,37).

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

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide has a molecular weight of 567.71 g/mol, XLogP of 7.44, 10 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-(3,5-dimethylphenyl)butanamide is sourced from PubChem (CID 23998161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).