2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione

C25H20N2O3S — CID 53475925

IUPAC2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione
SMILESCOc1ccc2nc3ccccc3c(SCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C25H20N2O3S/c1-30-16-11-12-22-20(15-16)23(19-9-4-5-10-21(19)26-22)31-14-6-13-27-24(28)17-7-2-3-8-18(17)25(27)29/h2-5,7-12,15H,6,13-14H2,1H3
InChIKeyILFSNQXRGJAELL-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.18
Rot. Bonds6

About 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione

2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione (PubChem CID 53475925) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione
PubChem CID53475925
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione
SMILESCOc1ccc2nc3ccccc3c(SCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C25H20N2O3S/c1-30-16-11-12-22-20(15-16)23(19-9-4-5-10-21(19)26-22)31-14-6-13-27-24(28)17-7-2-3-8-18(17)25(27)29/h2-5,7-12,15H,6,13-14H2,1H3
InChIKeyILFSNQXRGJAELL-UHFFFAOYSA-N
XLogP5.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione (CID 53475925) is 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione is COc1ccc2nc3ccccc3c(SCCCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione?
The InChIKey is ILFSNQXRGJAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-30-16-11-12-22-20(15-16)23(19-9-4-5-10-21(19)26-22)31-14-6-13-27-24(28)17-7-2-3-8-18(17)25(27)29/h2-5,7-12,15H,6,13-14H2,1H3.
What are the key properties of 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione?
2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 428.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 53475925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).