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

C22H25N3O3S — CID 110554932

IUPAC3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H25N3O3S/c1-3-14-28-17-8-5-4-7-16(17)25-21(26)19(18-9-6-15-29-18)20(22(25)27)24-12-10-23(2)11-13-24/h4-9,15H,3,10-14H2,1-2H3
InChIKeyGMKUDUFDDKHBAD-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.07
Rot. Bonds6

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

3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554932) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554932
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H25N3O3S/c1-3-14-28-17-8-5-4-7-16(17)25-21(26)19(18-9-6-15-29-18)20(22(25)27)24-12-10-23(2)11-13-24/h4-9,15H,3,10-14H2,1-2H3
InChIKeyGMKUDUFDDKHBAD-UHFFFAOYSA-N
XLogP3.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-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

3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554938
1-(2,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555456
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554996
3-(2-methoxyphenyl)-4-piperidin-1-yl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110567397
1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553380
3-(2-methoxyphenyl)-4-morpholin-4-yl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110567402
1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554730
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555331
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561521

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554932) is 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is GMKUDUFDDKHBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-14-28-17-8-5-4-7-16(17)25-21(26)19(18-9-6-15-29-18)20(22(25)27)24-12-10-23(2)11-13-24/h4-9,15H,3,10-14H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 411.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).