5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

C16H8BrNO5S — CID 21439844

IUPAC5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(cc(Br)c2[nH]1)S(=O)(=O)c1ccccc1-3
InChIInChI=1S/C16H8BrNO5S/c17-8-5-12-13(7-3-1-2-4-11(7)24(12,22)23)14-10(19)6-9(16(20)21)18-15(8)14/h1-6H,(H,18,19)(H,20,21)
InChIKeyRDEVKIDDSRTWHE-UHFFFAOYSA-N
MW406.21 g/mol
LogP2.80
Rot. Bonds1

About 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (PubChem CID 21439844) has the molecular formula C16H8BrNO5S and a molecular weight of 406.21 g/mol. Its IUPAC name is 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
PubChem CID21439844
Molecular FormulaC16H8BrNO5S
Molecular Weight406.21 g/mol
Exact Mass404.93
IUPAC Name5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(cc(Br)c2[nH]1)S(=O)(=O)c1ccccc1-3
InChIInChI=1S/C16H8BrNO5S/c17-8-5-12-13(7-3-1-2-4-11(7)24(12,22)23)14-10(19)6-9(16(20)21)18-15(8)14/h1-6H,(H,18,19)(H,20,21)
InChIKeyRDEVKIDDSRTWHE-UHFFFAOYSA-N
XLogP2.80
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The IUPAC name of 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (CID 21439844) is 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The canonical SMILES for 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is O=C(O)c1cc(=O)c2c3c(cc(Br)c2[nH]1)S(=O)(=O)c1ccccc1-3.
What is the InChIKey of 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The InChIKey is RDEVKIDDSRTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO5S/c17-8-5-12-13(7-3-1-2-4-11(7)24(12,22)23)14-10(19)6-9(16(20)21)18-15(8)14/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid has a molecular weight of 406.21 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is sourced from PubChem (CID 21439844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).