9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C24H26ClNO6S — CID 155339758

About 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155339758) has the molecular formula C24H26ClNO6S and a molecular weight of 491.99 g/mol. Its IUPAC name is 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• PubChem CID: 155339758
• Molecular Formula: C24H26ClNO6S
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.12
• IUPAC Name: 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)C(C1(C)COC1)S2
• InChI: InChI=1S/C24H26ClNO6S/c1-24(11-31-12-24)21-15-8-16(23(28)29)22(27)26(13-4-5-13)20(15)14-9-17(25)18(10-19(14)33-21)32-7-3-6-30-2/h8-10,13,21H,3-7,11-12H2,1-2H3,(H,28,29)
• InChIKey: WPQVCZDILXPOBE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	4.80
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-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155339758) is 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)C(C1(C)COC1)S2.

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

The InChIKey is WPQVCZDILXPOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6S/c1-24(11-31-12-24)21-15-8-16(23(28)29)22(27)26(13-4-5-13)20(15)14-9-17(25)18(10-19(14)33-21)32-7-3-6-30-2/h8-10,13,21H,3-7,11-12H2,1-2H3,(H,28,29).

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

9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 491.99 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155339758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).