[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

C21H19NO5S — CID 46818335

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)c1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H19NO5S/c1-2-26-20(24)13-22(16-9-4-3-5-10-16)19(23)14-27-21(25)18-12-15-8-6-7-11-17(15)28-18/h3-12H,2,13-14H2,1H3
InChIKeyGTNOKWGNYJQQSG-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.65
Rot. Bonds7

About [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 46818335) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID46818335
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)c1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H19NO5S/c1-2-26-20(24)13-22(16-9-4-3-5-10-16)19(23)14-27-21(25)18-12-15-8-6-7-11-17(15)28-18/h3-12H,2,13-14H2,1H3
InChIKeyGTNOKWGNYJQQSG-UHFFFAOYSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508104
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508544
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327946
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 46697210
N-(2-amino-2-oxoethyl)-N-phenyl-1-benzothiophene-2-carboxamide
CID 17499352
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 33417738
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643782
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55324833
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158

Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 46818335) is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is CCOC(=O)CN(C(=O)COC(=O)c1cc2ccccc2s1)c1ccccc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is GTNOKWGNYJQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-2-26-20(24)13-22(16-9-4-3-5-10-16)19(23)14-27-21(25)18-12-15-8-6-7-11-17(15)28-18/h3-12H,2,13-14H2,1H3.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46818335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).