8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid

C20H12N2O4S2 — CID 126599612

IUPAC8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(SSc3cccc4ccc(C(=O)O)nc34)c2n1
InChIInChI=1S/C20H12N2O4S2/c23-19(24)13-9-7-11-3-1-5-15(17(11)21-13)27-28-16-6-2-4-12-8-10-14(20(25)26)22-18(12)16/h1-10H,(H,23,24)(H,25,26)
InChIKeyUNSRDXBQNWZDMA-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.98
Rot. Bonds5

About 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid

8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid (PubChem CID 126599612) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid
PubChem CID126599612
Molecular FormulaC20H12N2O4S2
Molecular Weight408.46 g/mol
Exact Mass408.02
IUPAC Name8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(SSc3cccc4ccc(C(=O)O)nc34)c2n1
InChIInChI=1S/C20H12N2O4S2/c23-19(24)13-9-7-11-3-1-5-15(17(11)21-13)27-28-16-6-2-4-12-8-10-14(20(25)26)22-18(12)16/h1-10H,(H,23,24)(H,25,26)
InChIKeyUNSRDXBQNWZDMA-UHFFFAOYSA-N
XLogP4.98
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-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 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid?
The IUPAC name of 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid (CID 126599612) is 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid is O=C(O)c1ccc2cccc(SSc3cccc4ccc(C(=O)O)nc34)c2n1.
What is the InChIKey of 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid?
The InChIKey is UNSRDXBQNWZDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c23-19(24)13-9-7-11-3-1-5-15(17(11)21-13)27-28-16-6-2-4-12-8-10-14(20(25)26)22-18(12)16/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid?
8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-carboxyquinolin-8-yl)disulfanyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 126599612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).