4-(5-nitroquinolin-8-yl)sulfanylquinazoline

C17H10N4O2S — CID 3025180

IUPAC4-(5-nitroquinolin-8-yl)sulfanylquinazoline
SMILESO=[N+]([O-])c1ccc(Sc2ncnc3ccccc23)c2ncccc12
InChIInChI=1S/C17H10N4O2S/c22-21(23)14-7-8-15(16-12(14)5-3-9-18-16)24-17-11-4-1-2-6-13(11)19-10-20-17/h1-10H
InChIKeyJAXSMLDYFOFCOJ-UHFFFAOYSA-N
MW334.36 g/mol
LogP4.24
Rot. Bonds3

About 4-(5-nitroquinolin-8-yl)sulfanylquinazoline

4-(5-nitroquinolin-8-yl)sulfanylquinazoline (PubChem CID 3025180) has the molecular formula C17H10N4O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-(5-nitroquinolin-8-yl)sulfanylquinazoline.

Molecular Properties

Compound Name4-(5-nitroquinolin-8-yl)sulfanylquinazoline
PubChem CID3025180
Molecular FormulaC17H10N4O2S
Molecular Weight334.36 g/mol
Exact Mass334.05
IUPAC Name4-(5-nitroquinolin-8-yl)sulfanylquinazoline
SMILESO=[N+]([O-])c1ccc(Sc2ncnc3ccccc23)c2ncccc12
InChIInChI=1S/C17H10N4O2S/c22-21(23)14-7-8-15(16-12(14)5-3-9-18-16)24-17-11-4-1-2-6-13(11)19-10-20-17/h1-10H
InChIKeyJAXSMLDYFOFCOJ-UHFFFAOYSA-N
XLogP4.24
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-6-quinazolin-4-ylsulfanylpyridin-2-amine
CID 80873514
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
CID 144616660
8-cyclohexylsulfanyl-5-nitroquinoline
CID 154835587
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
5-methylsulfanyl-8-nitroquinoline
CID 75480915
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
aniline;5-nitroquinolin-8-ol
CID 90427564
2-quinazolin-4-ylsulfanylphenol
CID 62026320
CID 88627944
CID 88627944
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
5-nitroquinoline-8-carboxylic acid
CID 15405331

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitroquinolin-8-yl)sulfanylquinazoline?
The IUPAC name of 4-(5-nitroquinolin-8-yl)sulfanylquinazoline (CID 3025180) is 4-(5-nitroquinolin-8-yl)sulfanylquinazoline.
What is the SMILES notation for 4-(5-nitroquinolin-8-yl)sulfanylquinazoline?
The canonical SMILES for 4-(5-nitroquinolin-8-yl)sulfanylquinazoline is O=[N+]([O-])c1ccc(Sc2ncnc3ccccc23)c2ncccc12.
What is the InChIKey of 4-(5-nitroquinolin-8-yl)sulfanylquinazoline?
The InChIKey is JAXSMLDYFOFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O2S/c22-21(23)14-7-8-15(16-12(14)5-3-9-18-16)24-17-11-4-1-2-6-13(11)19-10-20-17/h1-10H.
What are the key properties of 4-(5-nitroquinolin-8-yl)sulfanylquinazoline?
4-(5-nitroquinolin-8-yl)sulfanylquinazoline has a molecular weight of 334.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitroquinolin-8-yl)sulfanylquinazoline is sourced from PubChem (CID 3025180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).