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

C11H13NO4S — CID 2364043

IUPAC[2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C11H13NO4S/c1-12-10(14)7-16-11(15)5-4-8(13)9-3-2-6-17-9/h2-3,6H,4-5,7H2,1H3,(H,12,14)
InChIKeyQMCZBQTUFSSBII-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.00
Rot. Bonds6

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

[2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2364043) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2364043
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C11H13NO4S/c1-12-10(14)7-16-11(15)5-4-8(13)9-3-2-6-17-9/h2-3,6H,4-5,7H2,1H3,(H,12,14)
InChIKeyQMCZBQTUFSSBII-UHFFFAOYSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2364043) is [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CNC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is QMCZBQTUFSSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12-10(14)7-16-11(15)5-4-8(13)9-3-2-6-17-9/h2-3,6H,4-5,7H2,1H3,(H,12,14).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 255.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2364043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).