9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid

C17H17NO5S — CID 12677806

IUPAC9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCCC(C)c1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2(=O)=O
InChIInChI=1S/C17H17NO5S/c1-3-9(2)10-4-5-15-11(6-10)16-12(8-24(15,22)23)14(19)7-13(18-16)17(20)21/h4-7,9H,3,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPKYDRWUMBLUTPE-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.54
Rot. Bonds3

About 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid

9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (PubChem CID 12677806) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
PubChem CID12677806
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCCC(C)c1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2(=O)=O
InChIInChI=1S/C17H17NO5S/c1-3-9(2)10-4-5-15-11(6-10)16-12(8-24(15,22)23)14(19)7-13(18-16)17(20)21/h4-7,9H,3,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPKYDRWUMBLUTPE-UHFFFAOYSA-N
XLogP2.54
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (CID 12677806) is 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is CCC(C)c1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2(=O)=O.
What is the InChIKey of 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The InChIKey is PKYDRWUMBLUTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-9(2)10-4-5-15-11(6-10)16-12(8-24(15,22)23)14(19)7-13(18-16)17(20)21/h4-7,9H,3,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-4,6,6-trioxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 12677806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).