2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione

C14H9NO3S — CID 7960051

IUPAC2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C14H9NO3S/c16-11(12-6-3-7-19-12)8-15-13(17)9-4-1-2-5-10(9)14(15)18/h1-7H,8H2
InChIKeyNEKKQTRELFAINI-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.23
Rot. Bonds3

About 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione

2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione (PubChem CID 7960051) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
PubChem CID7960051
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C14H9NO3S/c16-11(12-6-3-7-19-12)8-15-13(17)9-4-1-2-5-10(9)14(15)18/h1-7H,8H2
InChIKeyNEKKQTRELFAINI-UHFFFAOYSA-N
XLogP2.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.23
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

2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one
CID 62023811
7-fluoro-5-methyl-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
CID 62023101
2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9330923
2-(1,3-dioxoisoindol-2-yl)-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 108551988
4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
CID 62025005
(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 42972045
2-(1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 51286975
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 4219346
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 7808070
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]isoindole-1,3-dione
CID 53403480
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione (CID 7960051) is 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)c1cccs1.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
The InChIKey is NEKKQTRELFAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-11(12-6-3-7-19-12)8-15-13(17)9-4-1-2-5-10(9)14(15)18/h1-7H,8H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione has a molecular weight of 271.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 7960051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).