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

C25H22FN3O2S — CID 110554133

IUPAC1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(c4ccccc4F)C3=O)CC2)c1
InChIInChI=1S/C25H22FN3O2S/c1-17-6-4-7-18(16-17)27-11-13-28(14-12-27)23-22(21-10-5-15-32-21)24(30)29(25(23)31)20-9-3-2-8-19(20)26/h2-10,15-16H,11-14H2,1H3
InChIKeyBQSVPUIRINARAY-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.30
Rot. Bonds4

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

1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554133) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554133
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(c4ccccc4F)C3=O)CC2)c1
InChIInChI=1S/C25H22FN3O2S/c1-17-6-4-7-18(16-17)27-11-13-28(14-12-27)23-22(21-10-5-15-32-21)24(30)29(25(23)31)20-9-3-2-8-19(20)26/h2-10,15-16H,11-14H2,1H3
InChIKeyBQSVPUIRINARAY-UHFFFAOYSA-N
XLogP4.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552998
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
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-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555331
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579487
1-(2,5-difluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555481

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554133) is 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(c4ccccc4F)C3=O)CC2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is BQSVPUIRINARAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-17-6-4-7-18(16-17)27-11-13-28(14-12-27)23-22(21-10-5-15-32-21)24(30)29(25(23)31)20-9-3-2-8-19(20)26/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).