[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C20H19N3O6S — CID 46821409

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NC(=O)NCCc1cccs1
InChIInChI=1S/C20H19N3O6S/c24-16(22-20(28)21-9-7-13-4-3-11-30-13)12-29-17(25)8-10-23-18(26)14-5-1-2-6-15(14)19(23)27/h1-6,11H,7-10,12H2,(H2,21,22,24,28)
InChIKeyYEQOIDPJQDQAMR-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.35
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46821409) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46821409
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NC(=O)NCCc1cccs1
InChIInChI=1S/C20H19N3O6S/c24-16(22-20(28)21-9-7-13-4-3-11-30-13)12-29-17(25)8-10-23-18(26)14-5-1-2-6-15(14)19(23)27/h1-6,11H,7-10,12H2,(H2,21,22,24,28)
InChIKeyYEQOIDPJQDQAMR-UHFFFAOYSA-N
XLogP1.35
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 27273148
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38864306
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8964923
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46822072
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28594191
[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578219
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 33421215
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55386197
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46645647

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 46821409) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NC(=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is YEQOIDPJQDQAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c24-16(22-20(28)21-9-7-13-4-3-11-30-13)12-29-17(25)8-10-23-18(26)14-5-1-2-6-15(14)19(23)27/h1-6,11H,7-10,12H2,(H2,21,22,24,28).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 429.45 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46821409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).