6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione

C25H18N2O2S — CID 2826536

IUPAC6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H18N2O2S/c28-24-20-11-6-10-19-22(30-18-8-2-1-3-9-18)13-12-21(23(19)20)25(29)27(24)16-14-17-7-4-5-15-26-17/h1-13,15H,14,16H2
InChIKeyVXFYHWZMIQHOCJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.22
Rot. Bonds5

About 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione

6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 2826536) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID2826536
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H18N2O2S/c28-24-20-11-6-10-19-22(30-18-8-2-1-3-9-18)13-12-21(23(19)20)25(29)27(24)16-14-17-7-4-5-15-26-17/h1-13,15H,14,16H2
InChIKeyVXFYHWZMIQHOCJ-UHFFFAOYSA-N
XLogP5.22
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-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 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione (CID 2826536) is 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1CCc1ccccn1.
What is the InChIKey of 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VXFYHWZMIQHOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2S/c28-24-20-11-6-10-19-22(30-18-8-2-1-3-9-18)13-12-21(23(19)20)25(29)27(24)16-14-17-7-4-5-15-26-17/h1-13,15H,14,16H2.
What are the key properties of 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione?
6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 410.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2826536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).