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

C17H11NO5S — CID 21439863

IUPAC8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESCc1cccc2c1S(=O)(=O)c1ccc3[nH]c(C(=O)O)cc(=O)c3c1-2
InChIInChI=1S/C17H11NO5S/c1-8-3-2-4-9-14-13(24(22,23)16(8)9)6-5-10-15(14)12(19)7-11(18-10)17(20)21/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyGMQFFILSGXOPDE-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.35
Rot. Bonds1

About 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (PubChem CID 21439863) has the molecular formula C17H11NO5S and a molecular weight of 341.34 g/mol. Its IUPAC name is 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
PubChem CID21439863
Molecular FormulaC17H11NO5S
Molecular Weight341.34 g/mol
Exact Mass341.04
IUPAC Name8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESCc1cccc2c1S(=O)(=O)c1ccc3[nH]c(C(=O)O)cc(=O)c3c1-2
InChIInChI=1S/C17H11NO5S/c1-8-3-2-4-9-14-13(24(22,23)16(8)9)6-5-10-15(14)12(19)7-11(18-10)17(20)21/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyGMQFFILSGXOPDE-UHFFFAOYSA-N
XLogP2.35
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The IUPAC name of 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (CID 21439863) is 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The canonical SMILES for 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is Cc1cccc2c1S(=O)(=O)c1ccc3[nH]c(C(=O)O)cc(=O)c3c1-2.
What is the InChIKey of 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The InChIKey is GMQFFILSGXOPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5S/c1-8-3-2-4-9-14-13(24(22,23)16(8)9)6-5-10-15(14)12(19)7-11(18-10)17(20)21/h2-7H,1H3,(H,18,19)(H,20,21).
What are the key properties of 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid has a molecular weight of 341.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is sourced from PubChem (CID 21439863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).