1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C21H23N3O2S — CID 110554231

IUPAC1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3cccs3)=C(N3CCN(C)CC3)C2=O)cc1C
InChIInChI=1S/C21H23N3O2S/c1-14-6-7-16(13-15(14)2)24-20(25)18(17-5-4-12-27-17)19(21(24)26)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3
InChIKeyRZAVIQWJMIIJRM-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.90
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554231) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554231
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3cccs3)=C(N3CCN(C)CC3)C2=O)cc1C
InChIInChI=1S/C21H23N3O2S/c1-14-6-7-16(13-15(14)2)24-20(25)18(17-5-4-12-27-17)19(21(24)26)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3
InChIKeyRZAVIQWJMIIJRM-UHFFFAOYSA-N
XLogP2.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.90
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

1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
3-(2,3-dihydroindol-1-yl)-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554246
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-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
1-(2,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555456
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552277
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553444
1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552273

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554231) is 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3cccs3)=C(N3CCN(C)CC3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RZAVIQWJMIIJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-6-7-16(13-15(14)2)24-20(25)18(17-5-4-12-27-17)19(21(24)26)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).