2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione

C19H17N3O3S — CID 4299919

IUPAC2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1n[nH]c(=S)o1
InChIInChI=1S/C19H17N3O3S/c23-17-13-8-4-6-12-7-5-9-14(16(12)13)18(24)22(17)11-3-1-2-10-15-20-21-19(26)25-15/h4-9H,1-3,10-11H2,(H,21,26)
InChIKeyLRBIBIPTPWBFOJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.89
Rot. Bonds6

About 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione

2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 4299919) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID4299919
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1n[nH]c(=S)o1
InChIInChI=1S/C19H17N3O3S/c23-17-13-8-4-6-12-7-5-9-14(16(12)13)18(24)22(17)11-3-1-2-10-15-20-21-19(26)25-15/h4-9H,1-3,10-11H2,(H,21,26)
InChIKeyLRBIBIPTPWBFOJ-UHFFFAOYSA-N
XLogP3.89
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione
CID 3741617
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione
CID 102387677
2-[3-[bis(trimethylsilyl)amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 67079769
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione (CID 4299919) is 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1n[nH]c(=S)o1.
What is the InChIKey of 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is LRBIBIPTPWBFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-17-13-8-4-6-12-7-5-9-14(16(12)13)18(24)22(17)11-3-1-2-10-15-20-21-19(26)25-15/h4-9H,1-3,10-11H2,(H,21,26).
What are the key properties of 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 367.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4299919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).