[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C20H19NO3S — CID 8508104

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C20H19NO3S/c1-2-21(13-15-8-4-3-5-9-15)19(22)14-24-20(23)18-12-16-10-6-7-11-17(16)25-18/h3-12H,2,13-14H2,1H3
InChIKeyDNTXWXIZJYVWDE-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.11
Rot. Bonds6

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

[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508104) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508104
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C20H19NO3S/c1-2-21(13-15-8-4-3-5-9-15)19(22)14-24-20(23)18-12-16-10-6-7-11-17(16)25-18/h3-12H,2,13-14H2,1H3
InChIKeyDNTXWXIZJYVWDE-UHFFFAOYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818335
[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 18073894
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508544
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55401385
[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 4845023
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818217
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 18197217
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508104) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2s1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is DNTXWXIZJYVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-2-21(13-15-8-4-3-5-9-15)19(22)14-24-20(23)18-12-16-10-6-7-11-17(16)25-18/h3-12H,2,13-14H2,1H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).