5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione

C20H19BrN2O3S — CID 55377124

IUPAC5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C20H19BrN2O3S/c21-13-7-8-14-15(12-13)20(26)23(19(14)25)10-2-6-18(24)22-9-1-4-16(22)17-5-3-11-27-17/h3,5,7-8,11-12,16H,1-2,4,6,9-10H2
InChIKeyQHUFNARBQNGKSZ-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.25
Rot. Bonds5

About 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione

5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 55377124) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
PubChem CID55377124
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C20H19BrN2O3S/c21-13-7-8-14-15(12-13)20(26)23(19(14)25)10-2-6-18(24)22-9-1-4-16(22)17-5-3-11-27-17/h3,5,7-8,11-12,16H,1-2,4,6,9-10H2
InChIKeyQHUFNARBQNGKSZ-UHFFFAOYSA-N
XLogP4.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
1-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 94799365
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide
CID 30035634
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 30425885
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione (CID 55377124) is 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCC1c1cccs1.
What is the InChIKey of 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is QHUFNARBQNGKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c21-13-7-8-14-15(12-13)20(26)23(19(14)25)10-2-6-18(24)22-9-1-4-16(22)17-5-3-11-27-17/h3,5,7-8,11-12,16H,1-2,4,6,9-10H2.
What are the key properties of 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 447.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 55377124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).