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

C14H19NO4S — CID 4300662

IUPAC[2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H19NO4S/c1-2-3-8-15-13(17)10-19-14(18)7-6-11(16)12-5-4-9-20-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,17)
InChIKeyGWDROSWXSARZSQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.17
Rot. Bonds9

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

[2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4300662) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4300662
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H19NO4S/c1-2-3-8-15-13(17)10-19-14(18)7-6-11(16)12-5-4-9-20-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,17)
InChIKeyGWDROSWXSARZSQ-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4300662) is [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CCCCNC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is GWDROSWXSARZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-3-8-15-13(17)10-19-14(18)7-6-11(16)12-5-4-9-20-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 297.38 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4300662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).