7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid

C12H13NO4S — CID 57073791

IUPAC7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCCCCn1c(=O)c(C(=O)O)c(O)c2ccsc21
InChIInChI=1S/C12H13NO4S/c1-2-3-5-13-10(15)8(12(16)17)9(14)7-4-6-18-11(7)13/h4,6,14H,2-3,5H2,1H3,(H,16,17)
InChIKeyZVGDKGLSNYYCLN-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.27
Rot. Bonds4

About 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid

7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 57073791) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID57073791
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCCCCn1c(=O)c(C(=O)O)c(O)c2ccsc21
InChIInChI=1S/C12H13NO4S/c1-2-3-5-13-10(15)8(12(16)17)9(14)7-4-6-18-11(7)13/h4,6,14H,2-3,5H2,1H3,(H,16,17)
InChIKeyZVGDKGLSNYYCLN-UHFFFAOYSA-N
XLogP2.27
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-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 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 57073791) is 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is CCCCn1c(=O)c(C(=O)O)c(O)c2ccsc21.
What is the InChIKey of 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ZVGDKGLSNYYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-3-5-13-10(15)8(12(16)17)9(14)7-4-6-18-11(7)13/h4,6,14H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 57073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).