N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide

C30H26ClN3O4S — CID 23917269

About N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide (PubChem CID 23917269) has the molecular formula C30H26ClN3O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
• PubChem CID: 23917269
• Molecular Formula: C30H26ClN3O4S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cc(Cl)c(OC)cc3OC)c2C#N)cc1
• InChI: InChI=1S/C30H26ClN3O4S/c1-36-21-11-9-19(10-12-21)22-15-25(20-7-5-4-6-8-20)34-30(23(22)18-32)39-14-13-29(35)33-26-16-24(31)27(37-2)17-28(26)38-3/h4-12,15-17H,13-14H2,1-3H3,(H,33,35)
• InChIKey: GYKWSAWEHOLEGF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	7.09
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 N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide (CID 23917269) is N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide.

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

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cc(Cl)c(OC)cc3OC)c2C#N)cc1.

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

The InChIKey is GYKWSAWEHOLEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-36-21-11-9-19(10-12-21)22-15-25(20-7-5-4-6-8-20)34-30(23(22)18-32)39-14-13-29(35)33-26-16-24(31)27(37-2)17-28(26)38-3/h4-12,15-17H,13-14H2,1-3H3,(H,33,35).

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

N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 560.08 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 23917269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).