2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one

C14H11NO2S — CID 62023811

IUPAC2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)c1cccs1
InChIInChI=1S/C14H11NO2S/c16-12(13-6-3-7-18-13)9-15-8-10-4-1-2-5-11(10)14(15)17/h1-7H,8-9H2
InChIKeyJIFMHTKCBBIOSO-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.59
Rot. Bonds3

About 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one

2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one (PubChem CID 62023811) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one
PubChem CID62023811
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)c1cccs1
InChIInChI=1S/C14H11NO2S/c16-12(13-6-3-7-18-13)9-15-8-10-4-1-2-5-11(10)14(15)17/h1-7H,8-9H2
InChIKeyJIFMHTKCBBIOSO-UHFFFAOYSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one (CID 62023811) is 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one is O=C(CN1Cc2ccccc2C1=O)c1cccs1.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one?
The InChIKey is JIFMHTKCBBIOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-12(13-6-3-7-18-13)9-15-8-10-4-1-2-5-11(10)14(15)17/h1-7H,8-9H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one?
2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one has a molecular weight of 257.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 62023811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).