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

C17H15NO4S — CID 159031949

IUPAC7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCCc1cc2c(O)c(C(=O)O)c(=O)n(Cc3ccccc3)c2s1
InChIInChI=1S/C17H15NO4S/c1-2-11-8-12-14(19)13(17(21)22)15(20)18(16(12)23-11)9-10-6-4-3-5-7-10/h3-8,19H,2,9H2,1H3,(H,21,22)
InChIKeyJUZMLVHUBIWZFR-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.08
Rot. Bonds4

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

7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 159031949) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID159031949
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCCc1cc2c(O)c(C(=O)O)c(=O)n(Cc3ccccc3)c2s1
InChIInChI=1S/C17H15NO4S/c1-2-11-8-12-14(19)13(17(21)22)15(20)18(16(12)23-11)9-10-6-4-3-5-7-10/h3-8,19H,2,9H2,1H3,(H,21,22)
InChIKeyJUZMLVHUBIWZFR-UHFFFAOYSA-N
XLogP3.08
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 159031949) is 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is CCc1cc2c(O)c(C(=O)O)c(=O)n(Cc3ccccc3)c2s1.
What is the InChIKey of 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is JUZMLVHUBIWZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-11-8-12-14(19)13(17(21)22)15(20)18(16(12)23-11)9-10-6-4-3-5-7-10/h3-8,19H,2,9H2,1H3,(H,21,22).
What are the key properties of 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 159031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).