1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

C16H9NO4S — CID 21439858

IUPAC1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)c1ccccc1-3
InChIInChI=1S/C16H9NO4S/c18-11-7-10(16(19)20)17-9-5-6-13-14(15(9)11)8-3-1-2-4-12(8)22(13)21/h1-7H,(H,17,18)(H,19,20)
InChIKeyHDNONQYJQMSKJO-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.37
Rot. Bonds1

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

1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (PubChem CID 21439858) has the molecular formula C16H9NO4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
PubChem CID21439858
Molecular FormulaC16H9NO4S
Molecular Weight311.32 g/mol
Exact Mass311.03
IUPAC Name1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)c1ccccc1-3
InChIInChI=1S/C16H9NO4S/c18-11-7-10(16(19)20)17-9-5-6-13-14(15(9)11)8-3-1-2-4-12(8)22(13)21/h1-7H,(H,17,18)(H,19,20)
InChIKeyHDNONQYJQMSKJO-UHFFFAOYSA-N
XLogP2.37
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,7-dioxo-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 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The IUPAC name of 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (CID 21439858) is 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.
What is the SMILES notation for 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The canonical SMILES for 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)c1ccccc1-3.
What is the InChIKey of 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The InChIKey is HDNONQYJQMSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO4S/c18-11-7-10(16(19)20)17-9-5-6-13-14(15(9)11)8-3-1-2-4-12(8)22(13)21/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is sourced from PubChem (CID 21439858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).