3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione

C18H16N2O3S — CID 6539510

IUPAC3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-13-7-3-11(4-8-13)15-16(18(22)20-17(15)21)19-12-5-9-14(24-2)10-6-12/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyPJFOGIDCQLDLHH-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.90
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione

3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione (PubChem CID 6539510) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione
PubChem CID6539510
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-13-7-3-11(4-8-13)15-16(18(22)20-17(15)21)19-12-5-9-14(24-2)10-6-12/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyPJFOGIDCQLDLHH-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-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 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione (CID 6539510) is 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
The InChIKey is PJFOGIDCQLDLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-13-7-3-11(4-8-13)15-16(18(22)20-17(15)21)19-12-5-9-14(24-2)10-6-12/h3-10H,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione has a molecular weight of 340.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 6539510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).