[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H19NO4S — CID 2431169

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H19NO4S/c1-12-5-6-13(2)14(10-12)19-17(21)11-23-18(22)8-7-15(20)16-4-3-9-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21)
InChIKeyBCEAVJLLYYVCEQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.51
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2431169) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2431169
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H19NO4S/c1-12-5-6-13(2)14(10-12)19-17(21)11-23-18(22)8-7-15(20)16-4-3-9-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21)
InChIKeyBCEAVJLLYYVCEQ-UHFFFAOYSA-N
XLogP3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2385732
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-(3-Acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 4220137
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4256886
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 5057095
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 5214641

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2431169) is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is BCEAVJLLYYVCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-5-6-13(2)14(10-12)19-17(21)11-23-18(22)8-7-15(20)16-4-3-9-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 345.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2431169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).