5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide

C32H23N3O5S — CID 1050499

About 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide

5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide (PubChem CID 1050499) has the molecular formula C32H23N3O5S and a molecular weight of 561.62 g/mol. Its IUPAC name is 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
• PubChem CID: 1050499
• Molecular Formula: C32H23N3O5S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.14
• IUPAC Name: 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
• SMILES: COc1ccc(-c2c(C#N)c(SCC(=O)c3cc4ccccc4oc3=O)nc(C)c2C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C32H23N3O5S/c1-19-28(30(37)35-22-9-4-3-5-10-22)29(20-12-14-23(39-2)15-13-20)25(17-33)31(34-19)41-18-26(36)24-16-21-8-6-7-11-27(21)40-32(24)38/h3-16H,18H2,1-2H3,(H,35,37)
• InChIKey: VEOGDQJOIUKJCE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 122.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?

The IUPAC name of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide (CID 1050499) is 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?

The canonical SMILES for 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide is COc1ccc(-c2c(C#N)c(SCC(=O)c3cc4ccccc4oc3=O)nc(C)c2C(=O)Nc2ccccc2)cc1.

What is the InChIKey of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?

The InChIKey is VEOGDQJOIUKJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O5S/c1-19-28(30(37)35-22-9-4-3-5-10-22)29(20-12-14-23(39-2)15-13-20)25(17-33)31(34-19)41-18-26(36)24-16-21-8-6-7-11-27(21)40-32(24)38/h3-16H,18H2,1-2H3,(H,35,37).

What are the key properties of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?

5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 1050499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).