[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H23NO4S — CID 7800136

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C20H23NO4S/c1-3-14(2)15-6-8-16(9-7-15)21-19(23)13-25-20(24)11-10-17(22)18-5-4-12-26-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyQFIYNVXPZYPYKP-CQSZACIVSA-N
MW373.47 g/mol
LogP4.41
Rot. Bonds9

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7800136) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7800136
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C20H23NO4S/c1-3-14(2)15-6-8-16(9-7-15)21-19(23)13-25-20(24)11-10-17(22)18-5-4-12-26-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyQFIYNVXPZYPYKP-CQSZACIVSA-N
XLogP4.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799608
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891018
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
N-[4-(2-methylpropanoylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26679935
2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78790052
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7800136) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is QFIYNVXPZYPYKP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-14(2)15-6-8-16(9-7-15)21-19(23)13-25-20(24)11-10-17(22)18-5-4-12-26-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,21,23)/t14-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 373.47 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7800136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).