[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C21H20N2O4S — CID 8631928

IUPAC[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCc1ccccc1NC(=O)CNC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H20N2O4S/c1-2-14-7-3-5-9-16(14)23-19(24)12-22-20(25)13-27-21(26)18-11-15-8-4-6-10-17(15)28-18/h3-11H,2,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyQDDMSAUJUWALIV-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.38
Rot. Bonds7

About [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8631928) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8631928
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCc1ccccc1NC(=O)CNC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H20N2O4S/c1-2-14-7-3-5-9-16(14)23-19(24)12-22-20(25)13-27-21(26)18-11-15-8-4-6-10-17(15)28-18/h3-11H,2,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyQDDMSAUJUWALIV-UHFFFAOYSA-N
XLogP3.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386285
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201594
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197473
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078999
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8631928) is [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is CCc1ccccc1NC(=O)CNC(=O)COC(=O)c1cc2ccccc2s1.
What is the InChIKey of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is QDDMSAUJUWALIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-14-7-3-5-9-16(14)23-19(24)12-22-20(25)13-27-21(26)18-11-15-8-4-6-10-17(15)28-18/h3-11H,2,12-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8631928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).