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

C12H13NO4S — CID 57234426

IUPAC4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCCCCn1c(=O)c(C(=O)O)c(O)c2sccc21
InChIInChI=1S/C12H13NO4S/c1-2-3-5-13-7-4-6-18-10(7)9(14)8(11(13)15)12(16)17/h4,6,14H,2-3,5H2,1H3,(H,16,17)
InChIKeyYLEPGZHVWFLWBL-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.27
Rot. Bonds4

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

4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid (PubChem CID 57234426) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid
PubChem CID57234426
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCCCCn1c(=O)c(C(=O)O)c(O)c2sccc21
InChIInChI=1S/C12H13NO4S/c1-2-3-5-13-7-4-6-18-10(7)9(14)8(11(13)15)12(16)17/h4,6,14H,2-3,5H2,1H3,(H,16,17)
InChIKeyYLEPGZHVWFLWBL-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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid (CID 57234426) is 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid is CCCCn1c(=O)c(C(=O)O)c(O)c2sccc21.
What is the InChIKey of 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is YLEPGZHVWFLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-3-5-13-7-4-6-18-10(7)9(14)8(11(13)15)12(16)17/h4,6,14H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid?
4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-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 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 57234426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).