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

C27H27N3O2S — CID 110555331

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2cccs2)=C(N2CCN(c3cccc(C)c3C)CC2)C1=O
InChIInChI=1S/C27H27N3O2S/c1-18-9-6-11-22(20(18)3)28-13-15-29(16-14-28)25-24(23-12-7-17-33-23)26(31)30(27(25)32)21-10-5-4-8-19(21)2/h4-12,17H,13-16H2,1-3H3
InChIKeyWLEANBJYZWHQNQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.78
Rot. Bonds4

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555331) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555331
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2cccs2)=C(N2CCN(c3cccc(C)c3C)CC2)C1=O
InChIInChI=1S/C27H27N3O2S/c1-18-9-6-11-22(20(18)3)28-13-15-29(16-14-28)25-24(23-12-7-17-33-23)26(31)30(27(25)32)21-10-5-4-8-19(21)2/h4-12,17H,13-16H2,1-3H3
InChIKeyWLEANBJYZWHQNQ-UHFFFAOYSA-N
XLogP4.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.78
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-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
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-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552921
3-(3,5-dimethylpiperidin-1-yl)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555320
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554133
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,4-diphenylpyrrole-2,5-dione
CID 110561095
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561546
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydroindol-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553995
3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554932

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555331) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccccc1N1C(=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-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WLEANBJYZWHQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-9-6-11-22(20(18)3)28-13-15-29(16-14-28)25-24(23-12-7-17-33-23)26(31)30(27(25)32)21-10-5-4-8-19(21)2/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 457.60 g/mol, XLogP of 4.78, 4 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-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).