[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate

C13H18N2O4S — CID 2494314

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)15-12(18)14-10(16)7-19-11(17)6-9-4-5-20-8-9/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16,18)
InChIKeyNKWHWSLDSVEKJO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.46
Rot. Bonds4

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2494314) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2494314
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)15-12(18)14-10(16)7-19-11(17)6-9-4-5-20-8-9/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16,18)
InChIKeyNKWHWSLDSVEKJO-UHFFFAOYSA-N
XLogP1.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2494314) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate is CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccsc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is NKWHWSLDSVEKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)15-12(18)14-10(16)7-19-11(17)6-9-4-5-20-8-9/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16,18).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 298.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).