ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate

C21H23NO6S — CID 7400180

IUPACethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C21H23NO6S/c1-4-27-21(26)15-5-7-16(8-6-15)22-19(24)12-28-20(25)10-9-18(23)17-11-13(2)29-14(17)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,24)
InChIKeyYKLHIJSMOKZMEA-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.69
Rot. Bonds9

About ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate (PubChem CID 7400180) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
PubChem CID7400180
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C21H23NO6S/c1-4-27-21(26)15-5-7-16(8-6-15)22-19(24)12-28-20(25)10-9-18(23)17-11-13(2)29-14(17)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,24)
InChIKeyYKLHIJSMOKZMEA-UHFFFAOYSA-N
XLogP3.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790854
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18229917
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239408
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648305
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993
4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate (CID 7400180) is ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The InChIKey is YKLHIJSMOKZMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-4-27-21(26)15-5-7-16(8-6-15)22-19(24)12-28-20(25)10-9-18(23)17-11-13(2)29-14(17)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7400180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).