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

C22H24ClNO5S — CID 155339793

IUPAC9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CCC1)C(C)S2
InChIInChI=1S/C22H24ClNO5S/c1-12-14-9-16(22(26)27)21(25)24(13-5-3-6-13)20(14)15-10-17(23)18(11-19(15)30-12)29-8-4-7-28-2/h9-13H,3-8H2,1-2H3,(H,26,27)
InChIKeyKOYNYHUNURBXAC-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.17
Rot. Bonds7

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

9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155339793) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155339793
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CCC1)C(C)S2
InChIInChI=1S/C22H24ClNO5S/c1-12-14-9-16(22(26)27)21(25)24(13-5-3-6-13)20(14)15-10-17(23)18(11-19(15)30-12)29-8-4-7-28-2/h9-13H,3-8H2,1-2H3,(H,26,27)
InChIKeyKOYNYHUNURBXAC-UHFFFAOYSA-N
XLogP5.17
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155339793) is 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-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-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CCC1)C(C)S2.
What is the InChIKey of 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is KOYNYHUNURBXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S/c1-12-14-9-16(22(26)27)21(25)24(13-5-3-6-13)20(14)15-10-17(23)18(11-19(15)30-12)29-8-4-7-28-2/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-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 449.96 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155339793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).