5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C24H28FNO5S — CID 155353018

About 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155353018) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• PubChem CID: 155353018
• Molecular Formula: C24H28FNO5S
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.17
• IUPAC Name: 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1F)-c1c(cc(C(=O)O)c(=O)n1C1CC1)C(C(C)(C)C)S2
• InChI: InChI=1S/C24H28FNO5S/c1-24(2,3)21-15-10-16(23(28)29)22(27)26(13-6-7-13)20(15)14-11-17(25)18(12-19(14)32-21)31-9-5-8-30-4/h10-13,21H,5-9H2,1-4H3,(H,28,29)
• InChIKey: GQONFHWZCAMCGB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155353018) is 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1F)-c1c(cc(C(=O)O)c(=O)n1C1CC1)C(C(C)(C)C)S2.

What is the InChIKey of 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The InChIKey is GQONFHWZCAMCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S/c1-24(2,3)21-15-10-16(23(28)29)22(27)26(13-6-7-13)20(15)14-11-17(25)18(12-19(14)32-21)31-9-5-8-30-4/h10-13,21H,5-9H2,1-4H3,(H,28,29).

What are the key properties of 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155353018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).