[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C23H24N2O6S — CID 43028543

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)s1
InChIInChI=1S/C23H24N2O6S/c1-23(2,3)22(30)24-12-16-7-8-18(32-16)17(26)13-31-21(29)14-5-4-6-15(11-14)25-19(27)9-10-20(25)28/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,30)
InChIKeyINBJGLFFXNLATC-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.10
Rot. Bonds7

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 43028543) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID43028543
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)s1
InChIInChI=1S/C23H24N2O6S/c1-23(2,3)22(30)24-12-16-7-8-18(32-16)17(26)13-31-21(29)14-5-4-6-15(11-14)25-19(27)9-10-20(25)28/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,30)
InChIKeyINBJGLFFXNLATC-UHFFFAOYSA-N
XLogP3.10
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728933
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 30989324
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8535518
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035925
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204779
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204437
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808618
ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 55307126

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 43028543) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is INBJGLFFXNLATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-23(2,3)22(30)24-12-16-7-8-18(32-16)17(26)13-31-21(29)14-5-4-6-15(11-14)25-19(27)9-10-20(25)28/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,30).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 456.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 43028543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).