1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

C22H24N2O3S — CID 110553751

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(c3cccs3)=C(N3CCCC3)C2=O)c1
InChIInChI=1S/C22H24N2O3S/c1-15-12-16(2)14-17(13-15)27-10-9-24-21(25)19(18-6-5-11-28-18)20(22(24)26)23-7-3-4-8-23/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyGRXDRBZKABWGHI-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.62
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553751) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553751
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(c3cccs3)=C(N3CCCC3)C2=O)c1
InChIInChI=1S/C22H24N2O3S/c1-15-12-16(2)14-17(13-15)27-10-9-24-21(25)19(18-6-5-11-28-18)20(22(24)26)23-7-3-4-8-23/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyGRXDRBZKABWGHI-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.62
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-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553768
3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591246
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549572
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
1-(2-methoxyethyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553048
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560255
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579204
1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552332
1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553751) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cc(C)cc(OCCN2C(=O)C(c3cccs3)=C(N3CCCC3)C2=O)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is GRXDRBZKABWGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-15-12-16(2)14-17(13-15)27-10-9-24-21(25)19(18-6-5-11-28-18)20(22(24)26)23-7-3-4-8-23/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 396.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).