4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid

C9H4ClNO4S — CID 2777648

IUPAC4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid
SMILESO=C(O)c1nc2cscc2c(Cl)c1C(=O)O
InChIInChI=1S/C9H4ClNO4S/c10-6-3-1-16-2-4(3)11-7(9(14)15)5(6)8(12)13/h1-2H,(H,12,13)(H,14,15)
InChIKeyAPVVUIMVJLWZPI-UHFFFAOYSA-N
MW257.65 g/mol
LogP2.35
Rot. Bonds2

About 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid

4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid (PubChem CID 2777648) has the molecular formula C9H4ClNO4S and a molecular weight of 257.65 g/mol. Its IUPAC name is 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid
PubChem CID2777648
Molecular FormulaC9H4ClNO4S
Molecular Weight257.65 g/mol
Exact Mass256.95
IUPAC Name4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid
SMILESO=C(O)c1nc2cscc2c(Cl)c1C(=O)O
InChIInChI=1S/C9H4ClNO4S/c10-6-3-1-16-2-4(3)11-7(9(14)15)5(6)8(12)13/h1-2H,(H,12,13)(H,14,15)
InChIKeyAPVVUIMVJLWZPI-UHFFFAOYSA-N
XLogP2.35
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid?
The IUPAC name of 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid (CID 2777648) is 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid is O=C(O)c1nc2cscc2c(Cl)c1C(=O)O.
What is the InChIKey of 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid?
The InChIKey is APVVUIMVJLWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNO4S/c10-6-3-1-16-2-4(3)11-7(9(14)15)5(6)8(12)13/h1-2H,(H,12,13)(H,14,15).
What are the key properties of 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid?
4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid has a molecular weight of 257.65 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 2777648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).