3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione

C23H27N3O4S — CID 110552408

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3cccs3)=C(N3CCN(CCO)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-30-18-6-4-17(5-7-18)8-9-26-22(28)20(19-3-2-16-31-19)21(23(26)29)25-12-10-24(11-13-25)14-15-27/h2-7,16,27H,8-15H2,1H3
InChIKeyLWNRIVPTTUQNKP-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.69
Rot. Bonds8

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione

3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552408) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552408
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3cccs3)=C(N3CCN(CCO)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-30-18-6-4-17(5-7-18)8-9-26-22(28)20(19-3-2-16-31-19)21(23(26)29)25-12-10-24(11-13-25)14-15-27/h2-7,16,27H,8-15H2,1H3
InChIKeyLWNRIVPTTUQNKP-UHFFFAOYSA-N
XLogP1.69
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552418
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
1-(3-ethoxypropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553629
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552414
1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552332
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552375
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552447
1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554102

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552408) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(c3cccs3)=C(N3CCN(CCO)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LWNRIVPTTUQNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-30-18-6-4-17(5-7-18)8-9-26-22(28)20(19-3-2-16-31-19)21(23(26)29)25-12-10-24(11-13-25)14-15-27/h2-7,16,27H,8-15H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 441.55 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).