2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one

C21H17N3OS — CID 11725990

IUPAC2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1CCSc1ccccc1
InChIInChI=1S/C21H17N3OS/c25-21-19-11-5-4-10-18(19)20(16-7-6-12-22-15-16)23-24(21)13-14-26-17-8-2-1-3-9-17/h1-12,15H,13-14H2
InChIKeyAFJSIBLKRGAARR-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.25
Rot. Bonds5

About 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one

2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one (PubChem CID 11725990) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one
PubChem CID11725990
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1CCSc1ccccc1
InChIInChI=1S/C21H17N3OS/c25-21-19-11-5-4-10-18(19)20(16-7-6-12-22-15-16)23-24(21)13-14-26-17-8-2-1-3-9-17/h1-12,15H,13-14H2
InChIKeyAFJSIBLKRGAARR-UHFFFAOYSA-N
XLogP4.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one 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-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one (CID 11725990) is 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one is O=c1c2ccccc2c(-c2cccnc2)nn1CCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is AFJSIBLKRGAARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c25-21-19-11-5-4-10-18(19)20(16-7-6-12-22-15-16)23-24(21)13-14-26-17-8-2-1-3-9-17/h1-12,15H,13-14H2.
What are the key properties of 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one?
2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 359.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 11725990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).