9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid

C17H17NO3S — CID 12677804

IUPAC9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCCCCc1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2
InChIInChI=1S/C17H17NO3S/c1-2-3-4-10-5-6-15-11(7-10)16-12(9-22-15)14(19)8-13(18-16)17(20)21/h5-8H,2-4,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDJLCDTFXKLILKP-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.69
Rot. Bonds4

About 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid

9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (PubChem CID 12677804) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
PubChem CID12677804
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCCCCc1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2
InChIInChI=1S/C17H17NO3S/c1-2-3-4-10-5-6-15-11(7-10)16-12(9-22-15)14(19)8-13(18-16)17(20)21/h5-8H,2-4,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDJLCDTFXKLILKP-UHFFFAOYSA-N
XLogP3.69
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-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-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (CID 12677804) is 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is CCCCc1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.
What is the InChIKey of 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The InChIKey is DJLCDTFXKLILKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-3-4-10-5-6-15-11(7-10)16-12(9-22-15)14(19)8-13(18-16)17(20)21/h5-8H,2-4,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 12677804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).