[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C21H21N3O6S — CID 46822072

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCC(=O)NC(=O)NCCc1cccs1)C2=O
InChIInChI=1S/C21H21N3O6S/c1-12-5-6-15-16(10-12)19(27)24(18(15)26)13(2)20(28)30-11-17(25)23-21(29)22-8-7-14-4-3-9-31-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,22,23,25,29)
InChIKeySOBVAQVGWFRTOP-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.65
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46822072) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46822072
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCC(=O)NC(=O)NCCc1cccs1)C2=O
InChIInChI=1S/C21H21N3O6S/c1-12-5-6-15-16(10-12)19(27)24(18(15)26)13(2)20(28)30-11-17(25)23-21(29)22-8-7-14-4-3-9-31-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,22,23,25,29)
InChIKeySOBVAQVGWFRTOP-UHFFFAOYSA-N
XLogP1.65
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.65
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-ylethylcarbamoylamino)ethyl] 2,4,6-trimethylbenzoate
CID 55384222
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 27273148
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46608728
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 55443506
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46821409
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816388
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788851
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28594191
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375265
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816430
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
CID 33340577

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46822072) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)OCC(=O)NC(=O)NCCc1cccs1)C2=O.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is SOBVAQVGWFRTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-12-5-6-15-16(10-12)19(27)24(18(15)26)13(2)20(28)30-11-17(25)23-21(29)22-8-7-14-4-3-9-31-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,22,23,25,29).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 443.48 g/mol, XLogP of 1.65, 7 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] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).