[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

C19H21NO4S — CID 3975076

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C19H21NO4S/c1-3-14-6-8-15(9-7-14)20-19(23)13(2)24-18(22)11-10-16(21)17-5-4-12-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,23)
InChIKeyIWGGIZQADGADFO-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.84
Rot. Bonds8

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3975076) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3975076
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C19H21NO4S/c1-3-14-6-8-15(9-7-14)20-19(23)13(2)24-18(22)11-10-16(21)17-5-4-12-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,23)
InChIKeyIWGGIZQADGADFO-UHFFFAOYSA-N
XLogP3.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3975076) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is CCc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is IWGGIZQADGADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-14-6-8-15(9-7-14)20-19(23)13(2)24-18(22)11-10-16(21)17-5-4-12-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,23).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 359.45 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3975076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).