4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione

C23H19N3O3S — CID 71152379

IUPAC4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione
SMILESO=C1SCCN(c2cccc3c2CN(CCc2ccc4ccccc4n2)C3=O)C1=O
InChIInChI=1S/C23H19N3O3S/c27-21-17-5-3-7-20(26-12-13-30-23(29)22(26)28)18(17)14-25(21)11-10-16-9-8-15-4-1-2-6-19(15)24-16/h1-9H,10-14H2
InChIKeyJFDODKMPHHACJZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.04
Rot. Bonds4

About 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione

4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione (PubChem CID 71152379) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione.

Molecular Properties

Compound Name4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione
PubChem CID71152379
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione
SMILESO=C1SCCN(c2cccc3c2CN(CCc2ccc4ccccc4n2)C3=O)C1=O
InChIInChI=1S/C23H19N3O3S/c27-21-17-5-3-7-20(26-12-13-30-23(29)22(26)28)18(17)14-25(21)11-10-16-9-8-15-4-1-2-6-19(15)24-16/h1-9H,10-14H2
InChIKeyJFDODKMPHHACJZ-UHFFFAOYSA-N
XLogP3.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione?
The IUPAC name of 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione (CID 71152379) is 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione.
What is the SMILES notation for 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione?
The canonical SMILES for 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione is O=C1SCCN(c2cccc3c2CN(CCc2ccc4ccccc4n2)C3=O)C1=O.
What is the InChIKey of 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione?
The InChIKey is JFDODKMPHHACJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-21-17-5-3-7-20(26-12-13-30-23(29)22(26)28)18(17)14-25(21)11-10-16-9-8-15-4-1-2-6-19(15)24-16/h1-9H,10-14H2.
What are the key properties of 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione?
4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione has a molecular weight of 417.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione is sourced from PubChem (CID 71152379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).