1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

C21H22N2O3S — CID 110552067

IUPAC1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCCC3)C2=O)c1
InChIInChI=1S/C21H22N2O3S/c1-2-26-16-9-6-8-15(14-16)23-20(24)18(17-10-7-13-27-17)19(21(23)25)22-11-4-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyPOIIMCBIHZYTBI-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.92
Rot. Bonds5

About 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552067) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552067
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCCC3)C2=O)c1
InChIInChI=1S/C21H22N2O3S/c1-2-26-16-9-6-8-15(14-16)23-20(24)18(17-10-7-13-27-17)19(21(23)25)22-11-4-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyPOIIMCBIHZYTBI-UHFFFAOYSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.92
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-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551944
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552072
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551917
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
3-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110563810
1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552273
3-phenyl-4-piperidin-1-yl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558320
3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551945
1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552277

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552067) is 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCCC3)C2=O)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is POIIMCBIHZYTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-26-16-9-6-8-15(14-16)23-20(24)18(17-10-7-13-27-17)19(21(23)25)22-11-4-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3.
What are the key properties of 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 382.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).