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

C23H27N3O2S — CID 110552921

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2cccs2)=C(N2CCN(c3cccc(C)c3C)CC2)C1=O
InChIInChI=1S/C23H27N3O2S/c1-4-10-26-22(27)20(19-9-6-15-29-19)21(23(26)28)25-13-11-24(12-14-25)18-8-5-7-16(2)17(18)3/h5-9,15H,4,10-14H2,1-3H3
InChIKeyATVFRDAUZVBJOX-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.68
Rot. Bonds5

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552921) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552921
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2cccs2)=C(N2CCN(c3cccc(C)c3C)CC2)C1=O
InChIInChI=1S/C23H27N3O2S/c1-4-10-26-22(27)20(19-9-6-15-29-19)21(23(26)28)25-13-11-24(12-14-25)18-8-5-7-16(2)17(18)3/h5-9,15H,4,10-14H2,1-3H3
InChIKeyATVFRDAUZVBJOX-UHFFFAOYSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.68
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-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553448
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555331
1-propyl-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552922
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553444
3-[3-(hydroxymethyl)piperidin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552936
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552375
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559937
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552543
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546623

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552921) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione is CCCN1C(=O)C(c2cccs2)=C(N2CCN(c3cccc(C)c3C)CC2)C1=O.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ATVFRDAUZVBJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-10-26-22(27)20(19-9-6-15-29-19)21(23(26)28)25-13-11-24(12-14-25)18-8-5-7-16(2)17(18)3/h5-9,15H,4,10-14H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 409.56 g/mol, XLogP of 3.68, 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-propyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).