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

C28H21Cl2N3O2S — CID 23746017

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

3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide (PubChem CID 23746017) has the molecular formula C28H21Cl2N3O2S and a molecular weight of 534.47 g/mol. Its IUPAC name is 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
• PubChem CID: 23746017
• Molecular Formula: C28H21Cl2N3O2S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.07
• IUPAC Name: 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cc(Cl)ccc3Cl)c2C#N)cc1
• InChI: InChI=1S/C28H21Cl2N3O2S/c1-35-21-10-7-18(8-11-21)22-16-25(19-5-3-2-4-6-19)33-28(23(22)17-31)36-14-13-27(34)32-26-15-20(29)9-12-24(26)30/h2-12,15-16H,13-14H2,1H3,(H,32,34)
• InChIKey: ALGZJSNWMBIEJC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide (CID 23746017) is 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide.

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

The canonical SMILES for 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cc(Cl)ccc3Cl)c2C#N)cc1.

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

The InChIKey is ALGZJSNWMBIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O2S/c1-35-21-10-7-18(8-11-21)22-16-25(19-5-3-2-4-6-19)33-28(23(22)17-31)36-14-13-27(34)32-26-15-20(29)9-12-24(26)30/h2-12,15-16H,13-14H2,1H3,(H,32,34).

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

3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 534.47 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 23746017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).