2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione

C25H17NO2S — CID 2826542

IUPAC2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H17NO2S/c27-24-20-13-7-12-19-22(29-18-10-5-2-6-11-18)15-14-21(23(19)20)25(28)26(24)16-17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyJBAATLFBRCTPTG-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.79
Rot. Bonds4

About 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione

2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione (PubChem CID 2826542) has the molecular formula C25H17NO2S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
PubChem CID2826542
Molecular FormulaC25H17NO2S
Molecular Weight395.48 g/mol
Exact Mass395.10
IUPAC Name2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H17NO2S/c27-24-20-13-7-12-19-22(29-18-10-5-2-6-11-18)15-14-21(23(19)20)25(28)26(24)16-17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyJBAATLFBRCTPTG-UHFFFAOYSA-N
XLogP5.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3102891
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate
CID 59005488
(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968470
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
CID 101463222
2,5-dibenzylpyrrolo[3,4-c]pyrrole-4,6-dione
CID 12958495
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
1-benzyl-6-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
CID 67819457
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione (CID 2826542) is 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is JBAATLFBRCTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO2S/c27-24-20-13-7-12-19-22(29-18-10-5-2-6-11-18)15-14-21(23(19)20)25(28)26(24)16-17-8-3-1-4-9-17/h1-15H,16H2.
What are the key properties of 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione?
2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 395.48 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2826542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).