2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione

C21H19N3O3S — CID 168518306

IUPAC2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
SMILESCCCn1cncc1CS(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-2-11-23-14-22-12-16(23)13-28(27)17-9-7-15(8-10-17)24-20(25)18-5-3-4-6-19(18)21(24)26/h3-10,12,14H,2,11,13H2,1H3
InChIKeyIMVKCBDZRGWLHE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione

2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione (PubChem CID 168518306) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
PubChem CID168518306
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
SMILESCCCn1cncc1CS(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-2-11-23-14-22-12-16(23)13-28(27)17-9-7-15(8-10-17)24-20(25)18-5-3-4-6-19(18)21(24)26/h3-10,12,14H,2,11,13H2,1H3
InChIKeyIMVKCBDZRGWLHE-UHFFFAOYSA-N
XLogP3.40
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione (CID 168518306) is 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione is CCCn1cncc1CS(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione?
The InChIKey is IMVKCBDZRGWLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-11-23-14-22-12-16(23)13-28(27)17-9-7-15(8-10-17)24-20(25)18-5-3-4-6-19(18)21(24)26/h3-10,12,14H,2,11,13H2,1H3.
What are the key properties of 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione?
2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione has a molecular weight of 393.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).