2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione

C18H18N2O2S — CID 47035108

IUPAC2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCCC1c1ccsc1
InChIInChI=1S/C18H18N2O2S/c21-17-14-4-1-2-5-15(14)18(22)20(17)10-9-19-8-3-6-16(19)13-7-11-23-12-13/h1-2,4-5,7,11-12,16H,3,6,8-10H2
InChIKeyABSZVJYFTXCTDI-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.18
Rot. Bonds4

About 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 47035108) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID47035108
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCCC1c1ccsc1
InChIInChI=1S/C18H18N2O2S/c21-17-14-4-1-2-5-15(14)18(22)20(17)10-9-19-8-3-6-16(19)13-7-11-23-12-13/h1-2,4-5,7,11-12,16H,3,6,8-10H2
InChIKeyABSZVJYFTXCTDI-UHFFFAOYSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 47053590
5,5-dimethyl-3-[2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 94178433
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
3-(2-thiophen-3-ylpyrrolidin-1-yl)propanoic acid
CID 119134694
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 119926222
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 119926221
1-[3-(2-phenylethoxy)propyl]-2-thiophen-3-ylpyrrolidine
CID 51119626
(2R)-1-benzyl-2-thiophen-3-ylpiperidine
CID 124500980
(2R)-1-(cyclohexylmethyl)-2-thiophen-3-ylpyrrolidine
CID 51946772
N,N-dimethyl-2-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]acetamide
CID 94087258
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
5,5-dicyclopropyl-3-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 95567423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione (CID 47035108) is 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCCC1c1ccsc1.
What is the InChIKey of 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is ABSZVJYFTXCTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17-14-4-1-2-5-15(14)18(22)20(17)10-9-19-8-3-6-16(19)13-7-11-23-12-13/h1-2,4-5,7,11-12,16H,3,6,8-10H2.
What are the key properties of 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 326.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 47035108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).