1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C23H26N2O8S — CID 155339589

About 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155339589) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• PubChem CID: 155339589
• Molecular Formula: C23H26N2O8S
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.14
• IUPAC Name: 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• SMILES: CNC(=O)c1cc2c(cc1OCCCOC)S(=O)(=O)C(C)c1cc(C(=O)O)c(=O)n(C3CC3)c1-2
• InChI: InChI=1S/C23H26N2O8S/c1-12-14-9-17(23(28)29)22(27)25(13-5-6-13)20(14)16-10-15(21(26)24-2)18(33-8-4-7-32-3)11-19(16)34(12,30)31/h9-13H,4-8H2,1-3H3,(H,24,26)(H,28,29)
• InChIKey: VKEVOAAPHQIJFZ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 141.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155339589) is 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is CNC(=O)c1cc2c(cc1OCCCOC)S(=O)(=O)C(C)c1cc(C(=O)O)c(=O)n(C3CC3)c1-2.

What is the InChIKey of 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The InChIKey is VKEVOAAPHQIJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-12-14-9-17(23(28)29)22(27)25(13-5-6-13)20(14)16-10-15(21(26)24-2)18(33-8-4-7-32-3)11-19(16)34(12,30)31/h9-13H,4-8H2,1-3H3,(H,24,26)(H,28,29).

What are the key properties of 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 490.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155339589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).