(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide

C30H27N3O2S — CID 40599045

About (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide

(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 40599045) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
• PubChem CID: 40599045
• Molecular Formula: C30H27N3O2S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.18
• IUPAC Name: (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1
• InChI: InChI=1S/C30H27N3O2S/c1-19-9-11-23(12-10-19)28-17-25(22-13-15-24(35-4)16-14-22)26(18-31)30(33-28)36-21(3)29(34)32-27-8-6-5-7-20(27)2/h5-17,21H,1-4H3,(H,32,34)/t21-/m1/s1
• InChIKey: KMACNJOPWCDWJT-OAQYLSRUSA-N
• XLogP: 7.03
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	7.03
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 (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?

The IUPAC name of (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide (CID 40599045) is (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?

The canonical SMILES for (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1.

What is the InChIKey of (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?

The InChIKey is KMACNJOPWCDWJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-19-9-11-23(12-10-19)28-17-25(22-13-15-24(35-4)16-14-22)26(18-31)30(33-28)36-21(3)29(34)32-27-8-6-5-7-20(27)2/h5-17,21H,1-4H3,(H,32,34)/t21-/m1/s1.

What are the key properties of (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?

(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 493.63 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 40599045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).