2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione

C18H12N2O2S — CID 123241495

IUPAC2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESNSc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C18H12N2O2S/c19-23-13-9-7-12(8-10-13)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,19H2
InChIKeyFRXAPYXAZJTWNF-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.61
Rot. Bonds2

About 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione

2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 123241495) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID123241495
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESNSc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C18H12N2O2S/c19-23-13-9-7-12(8-10-13)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,19H2
InChIKeyFRXAPYXAZJTWNF-UHFFFAOYSA-N
XLogP3.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 682010
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
2-[4-[6-[2-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]naphthalen-2-yl]ethenyl]naphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 72565697
1-(4-phenylphenyl)benzo[cd]indol-2-one
CID 629397
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
CID 59970412
2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
2-dibenzofuran-3-ylbenzo[de]isoquinoline-1,3-dione
CID 2876619

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione (CID 123241495) is 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione is NSc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is FRXAPYXAZJTWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c19-23-13-9-7-12(8-10-13)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,19H2.
What are the key properties of 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione?
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 320.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 123241495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).