3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione

C24H29N3O2S — CID 110553448

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(CC(C)C)C3=O)CC2)c1C
InChIInChI=1S/C24H29N3O2S/c1-16(2)15-27-23(28)21(20-9-6-14-30-20)22(24(27)29)26-12-10-25(11-13-26)19-8-5-7-17(3)18(19)4/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyNQBZGRJDZJVMAU-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.92
Rot. Bonds5

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553448) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553448
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(CC(C)C)C3=O)CC2)c1C
InChIInChI=1S/C24H29N3O2S/c1-16(2)15-27-23(28)21(20-9-6-14-30-20)22(24(27)29)26-12-10-25(11-13-26)19-8-5-7-17(3)18(19)4/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyNQBZGRJDZJVMAU-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552921
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553444
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559937
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555331
3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110549310
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546623
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552543
1-propan-2-yl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553811
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552375
1-(2,3-dimethylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554449
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553448) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(CC(C)C)C3=O)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is NQBZGRJDZJVMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16(2)15-27-23(28)21(20-9-6-14-30-20)22(24(27)29)26-12-10-25(11-13-26)19-8-5-7-17(3)18(19)4/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 423.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).