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

C22H24ClNO7S — CID 155339846

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

9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155339846) has the molecular formula C22H24ClNO7S and a molecular weight of 481.95 g/mol. Its IUPAC name is 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• PubChem CID: 155339846
• Molecular Formula: C22H24ClNO7S
• Molecular Weight: 481.95 g/mol
• Exact Mass: 481.10
• IUPAC Name: 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CCC1)C(C)S2(=O)=O
• InChI: InChI=1S/C22H24ClNO7S/c1-12-14-9-16(22(26)27)21(25)24(13-5-3-6-13)20(14)15-10-17(23)18(31-8-4-7-30-2)11-19(15)32(12,28)29/h9-13H,3-8H2,1-2H3,(H,26,27)
• InChIKey: UCJMOTSMZFNLNV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155339846) is 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CCC1)C(C)S2(=O)=O.

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

The InChIKey is UCJMOTSMZFNLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO7S/c1-12-14-9-16(22(26)27)21(25)24(13-5-3-6-13)20(14)15-10-17(23)18(31-8-4-7-30-2)11-19(15)32(12,28)29/h9-13H,3-8H2,1-2H3,(H,26,27).

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

9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 481.95 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).