8-nitro-5-phenylsulfanylisoquinoline

C15H10N2O2S — CID 55346671

IUPAC8-nitro-5-phenylsulfanylisoquinoline
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c2ccncc12
InChIInChI=1S/C15H10N2O2S/c18-17(19)14-6-7-15(12-8-9-16-10-13(12)14)20-11-4-2-1-3-5-11/h1-10H
InChIKeyBEIPDJZUCJARHS-UHFFFAOYSA-N
MW282.32 g/mol
LogP4.29
Rot. Bonds3

About 8-nitro-5-phenylsulfanylisoquinoline

8-nitro-5-phenylsulfanylisoquinoline (PubChem CID 55346671) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 8-nitro-5-phenylsulfanylisoquinoline.

Molecular Properties

Compound Name8-nitro-5-phenylsulfanylisoquinoline
PubChem CID55346671
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name8-nitro-5-phenylsulfanylisoquinoline
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c2ccncc12
InChIInChI=1S/C15H10N2O2S/c18-17(19)14-6-7-15(12-8-9-16-10-13(12)14)20-11-4-2-1-3-5-11/h1-10H
InChIKeyBEIPDJZUCJARHS-UHFFFAOYSA-N
XLogP4.29
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylsulfanylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
CID 18194866
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
5-phenylsulfanylisoquinolin-8-amine
CID 43382774
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
CID 18194828
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-phenylsulfanylisoquinoline?
The IUPAC name of 8-nitro-5-phenylsulfanylisoquinoline (CID 55346671) is 8-nitro-5-phenylsulfanylisoquinoline.
What is the SMILES notation for 8-nitro-5-phenylsulfanylisoquinoline?
The canonical SMILES for 8-nitro-5-phenylsulfanylisoquinoline is O=[N+]([O-])c1ccc(Sc2ccccc2)c2ccncc12.
What is the InChIKey of 8-nitro-5-phenylsulfanylisoquinoline?
The InChIKey is BEIPDJZUCJARHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c18-17(19)14-6-7-15(12-8-9-16-10-13(12)14)20-11-4-2-1-3-5-11/h1-10H.
What are the key properties of 8-nitro-5-phenylsulfanylisoquinoline?
8-nitro-5-phenylsulfanylisoquinoline has a molecular weight of 282.32 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-phenylsulfanylisoquinoline is sourced from PubChem (CID 55346671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).