2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione

C15H14N2O3S — CID 122272798

IUPAC2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1CC2CC1CS2
InChIInChI=1S/C15H14N2O3S/c18-13(16-6-10-5-9(16)8-21-10)7-17-14(19)11-3-1-2-4-12(11)15(17)20/h1-4,9-10H,5-8H2
InChIKeyUQAHTUAPGKRZOZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.00
Rot. Bonds2

About 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione

2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione (PubChem CID 122272798) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione
PubChem CID122272798
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1CC2CC1CS2
InChIInChI=1S/C15H14N2O3S/c18-13(16-6-10-5-9(16)8-21-10)7-17-14(19)11-3-1-2-4-12(11)15(17)20/h1-4,9-10H,5-8H2
InChIKeyUQAHTUAPGKRZOZ-UHFFFAOYSA-N
XLogP1.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
CID 122272666
methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
2-[2-[(2S,3S)-2,3-diphenylaziridin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 101049937
2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9246953
2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110667092
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione (CID 122272798) is 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)N1CC2CC1CS2.
What is the InChIKey of 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione?
The InChIKey is UQAHTUAPGKRZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-13(16-6-10-5-9(16)8-21-10)7-17-14(19)11-3-1-2-4-12(11)15(17)20/h1-4,9-10H,5-8H2.
What are the key properties of 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione?
2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione has a molecular weight of 302.35 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122272798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).