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

C20H19N3O6S — CID 27273148

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCC(=O)NC(=O)NCc1cccs1)C2=O
InChIInChI=1S/C20H19N3O6S/c1-12-4-5-14-15(9-12)19(27)23(18(14)26)7-6-17(25)29-11-16(24)22-20(28)21-10-13-3-2-8-30-13/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22,24,28)
InChIKeySEWMBVSAYQANKA-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.61
Rot. Bonds7

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

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 27273148) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID27273148
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCC(=O)NC(=O)NCc1cccs1)C2=O
InChIInChI=1S/C20H19N3O6S/c1-12-4-5-14-15(9-12)19(27)23(18(14)26)7-6-17(25)29-11-16(24)22-20(28)21-10-13-3-2-8-30-13/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22,24,28)
InChIKeySEWMBVSAYQANKA-UHFFFAOYSA-N
XLogP1.61
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.61
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] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46821409
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46822072
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 9381012
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 55443506
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30391713
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 27273148) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(CCC(=O)OCC(=O)NC(=O)NCc1cccs1)C2=O.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is SEWMBVSAYQANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-12-4-5-14-15(9-12)19(27)23(18(14)26)7-6-17(25)29-11-16(24)22-20(28)21-10-13-3-2-8-30-13/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22,24,28).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 429.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 27273148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).