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

C20H21N3O2S — CID 110552998

IUPAC1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(C)C3=O)CC2)c1
InChIInChI=1S/C20H21N3O2S/c1-14-5-3-6-15(13-14)22-8-10-23(11-9-22)18-17(16-7-4-12-26-16)19(24)21(2)20(18)25/h3-7,12-13H,8-11H2,1-2H3
InChIKeyBSJYPPKBZSPXNL-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.59
Rot. Bonds3

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

1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552998) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552998
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(C)C3=O)CC2)c1
InChIInChI=1S/C20H21N3O2S/c1-14-5-3-6-15(13-14)22-8-10-23(11-9-22)18-17(16-7-4-12-26-16)19(24)21(2)20(18)25/h3-7,12-13H,8-11H2,1-2H3
InChIKeyBSJYPPKBZSPXNL-UHFFFAOYSA-N
XLogP2.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.59
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-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552375
1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554133
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
3-(2,4-dichlorophenyl)-1-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110568221
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553211

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552998) is 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(C)C3=O)CC2)c1.
What is the InChIKey of 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is BSJYPPKBZSPXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-5-3-6-15(13-14)22-8-10-23(11-9-22)18-17(16-7-4-12-26-16)19(24)21(2)20(18)25/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 367.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).