2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide

C31H28N4O5S — CID 3125928

About 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide

2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide (PubChem CID 3125928) has the molecular formula C31H28N4O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
• PubChem CID: 3125928
• Molecular Formula: C31H28N4O5S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SC(C)C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1OC
• InChI: InChI=1S/C31H28N4O5S/c1-18-6-9-21(10-7-18)26-16-24(22-11-13-28(39-4)29(14-22)40-5)25(17-32)31(34-26)41-20(3)30(36)33-23-12-8-19(2)27(15-23)35(37)38/h6-16,20H,1-5H3,(H,33,36)
• InChIKey: GXRFDHXJLSHDBO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide?

The IUPAC name of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide (CID 3125928) is 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide.

What is the SMILES notation for 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide?

The canonical SMILES for 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SC(C)C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1OC.

What is the InChIKey of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide?

The InChIKey is GXRFDHXJLSHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5S/c1-18-6-9-21(10-7-18)26-16-24(22-11-13-28(39-4)29(14-22)40-5)25(17-32)31(34-26)41-20(3)30(36)33-23-12-8-19(2)27(15-23)35(37)38/h6-16,20H,1-5H3,(H,33,36).

What are the key properties of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide?

2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide has a molecular weight of 568.66 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 3125928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).