8-nitro-5-quinolin-8-ylsulfanylquinoline

C18H11N3O2S — CID 972178

IUPAC8-nitro-5-quinolin-8-ylsulfanylquinoline
SMILESO=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12
InChIInChI=1S/C18H11N3O2S/c22-21(23)14-8-9-15(13-6-3-11-20-18(13)14)24-16-7-1-4-12-5-2-10-19-17(12)16/h1-11H
InChIKeyIWHVQDMXIYIHCP-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.84
Rot. Bonds3

About 8-nitro-5-quinolin-8-ylsulfanylquinoline

8-nitro-5-quinolin-8-ylsulfanylquinoline (PubChem CID 972178) has the molecular formula C18H11N3O2S and a molecular weight of 333.37 g/mol. Its IUPAC name is 8-nitro-5-quinolin-8-ylsulfanylquinoline.

Molecular Properties

Compound Name8-nitro-5-quinolin-8-ylsulfanylquinoline
PubChem CID972178
Molecular FormulaC18H11N3O2S
Molecular Weight333.37 g/mol
Exact Mass333.06
IUPAC Name8-nitro-5-quinolin-8-ylsulfanylquinoline
SMILESO=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12
InChIInChI=1S/C18H11N3O2S/c22-21(23)14-8-9-15(13-6-3-11-20-18(13)14)24-16-7-1-4-12-5-2-10-19-17(12)16/h1-11H
InChIKeyIWHVQDMXIYIHCP-UHFFFAOYSA-N
XLogP4.84
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-nitro-5-quinolin-8-ylsulfanylquinoline 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-nitro-5-quinolin-8-ylsulfanylquinoline?
The IUPAC name of 8-nitro-5-quinolin-8-ylsulfanylquinoline (CID 972178) is 8-nitro-5-quinolin-8-ylsulfanylquinoline.
What is the SMILES notation for 8-nitro-5-quinolin-8-ylsulfanylquinoline?
The canonical SMILES for 8-nitro-5-quinolin-8-ylsulfanylquinoline is O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12.
What is the InChIKey of 8-nitro-5-quinolin-8-ylsulfanylquinoline?
The InChIKey is IWHVQDMXIYIHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2S/c22-21(23)14-8-9-15(13-6-3-11-20-18(13)14)24-16-7-1-4-12-5-2-10-19-17(12)16/h1-11H.
What are the key properties of 8-nitro-5-quinolin-8-ylsulfanylquinoline?
8-nitro-5-quinolin-8-ylsulfanylquinoline has a molecular weight of 333.37 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-quinolin-8-ylsulfanylquinoline is sourced from PubChem (CID 972178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).