2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide

C24H22N4O4S — CID 23772316

About 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide (PubChem CID 23772316) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide
• PubChem CID: 23772316
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide
• SMILES: CCC(Sc1nc(-c2ccc(OC)cc2)ccc1C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C24H22N4O4S/c1-4-22(23(29)26-21-13-18(28(30)31)9-5-15(21)2)33-24-17(14-25)8-12-20(27-24)16-6-10-19(32-3)11-7-16/h5-13,22H,4H2,1-3H3,(H,26,29)
• InChIKey: ADZLEDCKMCHKDQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide?

The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide (CID 23772316) is 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide.

What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide?

The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide is CCC(Sc1nc(-c2ccc(OC)cc2)ccc1C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide?

The InChIKey is ADZLEDCKMCHKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-4-22(23(29)26-21-13-18(28(30)31)9-5-15(21)2)33-24-17(14-25)8-12-20(27-24)16-6-10-19(32-3)11-7-16/h5-13,22H,4H2,1-3H3,(H,26,29).

What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide?

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide has a molecular weight of 462.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide is sourced from PubChem (CID 23772316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).