[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H24N2O4S — CID 46818777

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCc1cccc(NC(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)c1
InChIInChI=1S/C20H24N2O4S/c1-4-14-7-5-8-15(11-14)21-17(23)12-26-20(25)18(13(2)3)22-19(24)16-9-6-10-27-16/h5-11,13,18H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyVSYBWUORENNSBJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.25
Rot. Bonds8

About [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 46818777) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID46818777
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCc1cccc(NC(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)c1
InChIInChI=1S/C20H24N2O4S/c1-4-14-7-5-8-15(11-14)21-17(23)12-26-20(25)18(13(2)3)22-19(24)16-9-6-10-27-16/h5-11,13,18H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyVSYBWUORENNSBJ-UHFFFAOYSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 8630914
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408
N-[1-(3-ethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299044
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 46818777) is [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CCc1cccc(NC(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is VSYBWUORENNSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-14-7-5-8-15(11-14)21-17(23)12-26-20(25)18(13(2)3)22-19(24)16-9-6-10-27-16/h5-11,13,18H,4,12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 388.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 46818777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).