4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid

C8H7NO3S — CID 112545369

IUPAC4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid
SMILESO=C1CCNc2c1csc2C(=O)O
InChIInChI=1S/C8H7NO3S/c10-5-1-2-9-6-4(5)3-13-7(6)8(11)12/h3,9H,1-2H2,(H,11,12)
InChIKeyCKMXXZRSUGBWSI-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.44
Rot. Bonds1

About 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid

4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid (PubChem CID 112545369) has the molecular formula C8H7NO3S and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid
PubChem CID112545369
Molecular FormulaC8H7NO3S
Molecular Weight197.21 g/mol
Exact Mass197.01
IUPAC Name4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid
SMILESO=C1CCNc2c1csc2C(=O)O
InChIInChI=1S/C8H7NO3S/c10-5-1-2-9-6-4(5)3-13-7(6)8(11)12/h3,9H,1-2H2,(H,11,12)
InChIKeyCKMXXZRSUGBWSI-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid (CID 112545369) is 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid is O=C1CCNc2c1csc2C(=O)O.
What is the InChIKey of 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid?
The InChIKey is CKMXXZRSUGBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-5-1-2-9-6-4(5)3-13-7(6)8(11)12/h3,9H,1-2H2,(H,11,12).
What are the key properties of 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid?
4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid has a molecular weight of 197.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 112545369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).