3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione

C17H14N2O2S — CID 6539503

IUPAC3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione
SMILESCSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIInChI=1S/C17H14N2O2S/c1-22-13-9-7-12(8-10-13)18-15-14(16(20)19-17(15)21)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20,21)
InChIKeyUOPHVMRUNRZBPW-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione

3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 6539503) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione
PubChem CID6539503
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione
SMILESCSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIInChI=1S/C17H14N2O2S/c1-22-13-9-7-12(8-10-13)18-15-14(16(20)19-17(15)21)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20,21)
InChIKeyUOPHVMRUNRZBPW-UHFFFAOYSA-N
XLogP2.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione (CID 6539503) is 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione is CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is UOPHVMRUNRZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-22-13-9-7-12(8-10-13)18-15-14(16(20)19-17(15)21)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20,21).
What are the key properties of 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione?
3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 310.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 6539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).