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

C17H13NO2S — CID 25116313

IUPAC3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCSc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIInChI=1S/C17H13NO2S/c1-21-13-9-7-12(8-10-13)15-14(16(19)18-17(15)20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20)
InChIKeyDNUHDWNRMMJORR-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.98
Rot. Bonds3

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

3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 25116313) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID25116313
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCSc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIInChI=1S/C17H13NO2S/c1-21-13-9-7-12(8-10-13)15-14(16(19)18-17(15)20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20)
InChIKeyDNUHDWNRMMJORR-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione (CID 25116313) is 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione is CSc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is DNUHDWNRMMJORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-21-13-9-7-12(8-10-13)15-14(16(19)18-17(15)20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20).
What are the key properties of 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione?
3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 295.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 25116313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).