1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione

C19H20N2O4S — CID 42891162

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Nc3ccc(SC)cc3)C2=O)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-24-16-9-6-13(10-17(16)25-2)21-18(22)11-15(19(21)23)20-12-4-7-14(26-3)8-5-12/h4-10,15,20H,11H2,1-3H3
InChIKeyPKSDYPZGILPEFU-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.17
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione

1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione (PubChem CID 42891162) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
PubChem CID42891162
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Nc3ccc(SC)cc3)C2=O)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-24-16-9-6-13(10-17(16)25-2)21-18(22)11-15(19(21)23)20-12-4-7-14(26-3)8-5-12/h4-10,15,20H,11H2,1-3H3
InChIKeyPKSDYPZGILPEFU-UHFFFAOYSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione (CID 42891162) is 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Nc3ccc(SC)cc3)C2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
The InChIKey is PKSDYPZGILPEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-16-9-6-13(10-17(16)25-2)21-18(22)11-15(19(21)23)20-12-4-7-14(26-3)8-5-12/h4-10,15,20H,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione has a molecular weight of 372.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 42891162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).