[2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C13H15NO4S — CID 2365065

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NC1CC1
InChIInChI=1S/C13H15NO4S/c15-10(11-2-1-7-19-11)5-6-13(17)18-8-12(16)14-9-3-4-9/h1-2,7,9H,3-6,8H2,(H,14,16)
InChIKeyQSIVNEFFWNPNSA-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.53
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2365065) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2365065
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NC1CC1
InChIInChI=1S/C13H15NO4S/c15-10(11-2-1-7-19-11)5-6-13(17)18-8-12(16)14-9-3-4-9/h1-2,7,9H,3-6,8H2,(H,14,16)
InChIKeyQSIVNEFFWNPNSA-UHFFFAOYSA-N
XLogP1.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364043
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364522
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4299310
4-Oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester
CID 3977672
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2103833
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2383250
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3269340
[2-(Tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3280828
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5053667
[2-(Butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4300662
[2-(2-Methylpropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2366549
[2-Oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3248529

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2365065) is [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is QSIVNEFFWNPNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-10(11-2-1-7-19-11)5-6-13(17)18-8-12(16)14-9-3-4-9/h1-2,7,9H,3-6,8H2,(H,14,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 281.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2365065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).