(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C22H20N2O5S — CID 22778093

IUPAC(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-13-4-3-5-14(2)21(13)24-19(26)12-17(22(24)29)30-16-8-6-15(7-9-16)23-18(25)10-11-20(27)28/h3-11,17H,12H2,1-2H3,(H,23,25)(H,27,28)/b11-10+
InChIKeyMOPSGUQYMIQBMV-ZHACJKMWSA-N
MW424.48 g/mol
LogP3.31
Rot. Bonds6

About (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22778093) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22778093
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-13-4-3-5-14(2)21(13)24-19(26)12-17(22(24)29)30-16-8-6-15(7-9-16)23-18(25)10-11-20(27)28/h3-11,17H,12H2,1-2H3,(H,23,25)(H,27,28)/b11-10+
InChIKeyMOPSGUQYMIQBMV-ZHACJKMWSA-N
XLogP3.31
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid 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 (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22778093) is (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)C1=O.
What is the InChIKey of (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is MOPSGUQYMIQBMV-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-4-3-5-14(2)21(13)24-19(26)12-17(22(24)29)30-16-8-6-15(7-9-16)23-18(25)10-11-20(27)28/h3-11,17H,12H2,1-2H3,(H,23,25)(H,27,28)/b11-10+.
What are the key properties of (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22778093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).