1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid

C12H9NO5S — CID 16638480

IUPAC1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc3c(c2c1=O)S(=O)(=O)CC3
InChIInChI=1S/C12H9NO5S/c14-10-7(12(15)16)5-13-8-2-1-6-3-4-19(17,18)11(6)9(8)10/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyCQUXJTAGDMRIEF-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.56
Rot. Bonds1

About 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid

1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid (PubChem CID 16638480) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid
PubChem CID16638480
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc3c(c2c1=O)S(=O)(=O)CC3
InChIInChI=1S/C12H9NO5S/c14-10-7(12(15)16)5-13-8-2-1-6-3-4-19(17,18)11(6)9(8)10/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyCQUXJTAGDMRIEF-UHFFFAOYSA-N
XLogP0.56
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid?
The IUPAC name of 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid (CID 16638480) is 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid.
What is the SMILES notation for 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid?
The canonical SMILES for 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid is O=C(O)c1c[nH]c2ccc3c(c2c1=O)S(=O)(=O)CC3.
What is the InChIKey of 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid?
The InChIKey is CQUXJTAGDMRIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-10-7(12(15)16)5-13-8-2-1-6-3-4-19(17,18)11(6)9(8)10/h1-2,5H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid?
1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,9-trioxo-3,6-dihydro-2H-thieno[2,3-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 16638480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).