1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate

C22H15NO5S — CID 68818531

IUPAC1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15NO5S/c1-13(23-20(25)15-8-3-4-9-16(15)21(23)26)28-22(27)17-10-5-2-7-14(17)19(24)18-11-6-12-29-18/h2-13H,1H3
InChIKeyXTUOFKZICVGGEA-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.78
Rot. Bonds5

About 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate

1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate (PubChem CID 68818531) has the molecular formula C22H15NO5S and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate
PubChem CID68818531
Molecular FormulaC22H15NO5S
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC Name1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15NO5S/c1-13(23-20(25)15-8-3-4-9-16(15)21(23)26)28-22(27)17-10-5-2-7-14(17)19(24)18-11-6-12-29-18/h2-13H,1H3
InChIKeyXTUOFKZICVGGEA-UHFFFAOYSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970571
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835498
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835500
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970628
(2-methoxy-2-oxoethyl) 2-(thiophene-2-carbonyl)benzoate
CID 18151557
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835492
3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
CID 11960620
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
CID 54169263
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55367076

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate (CID 68818531) is 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate is CC(OC(=O)c1ccccc1C(=O)c1cccs1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is XTUOFKZICVGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5S/c1-13(23-20(25)15-8-3-4-9-16(15)21(23)26)28-22(27)17-10-5-2-7-14(17)19(24)18-11-6-12-29-18/h2-13H,1H3.
What are the key properties of 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate?
1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 405.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 68818531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).