[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate

C14H15NO4S — CID 91630866

IUPAC[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C14H15NO4S/c1-9(16)19-7-14(18)15-6-12(17)11-8-20-13-5-3-2-4-10(11)13/h2-5,8,12,17H,6-7H2,1H3,(H,15,18)
InChIKeyREFQHEJQUFVFMK-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.61
Rot. Bonds5

About [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate

[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate (PubChem CID 91630866) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
PubChem CID91630866
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C14H15NO4S/c1-9(16)19-7-14(18)15-6-12(17)11-8-20-13-5-3-2-4-10(11)13/h2-5,8,12,17H,6-7H2,1H3,(H,15,18)
InChIKeyREFQHEJQUFVFMK-UHFFFAOYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-phenylmethoxyacetamide
CID 121179497
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(4-chlorophenoxy)acetamide
CID 100724869
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-thiophen-3-ylacetamide
CID 121179488
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(2-fluorophenyl)propanamide
CID 100725327
N'-(4-acetamidophenyl)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]oxamide
CID 121179642
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(3-chlorophenyl)propanamide
CID 121179489
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 100724436
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-cyclopentylsulfanylacetamide
CID 91630824
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate (CID 91630866) is [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCC(O)c1csc2ccccc12.
What is the InChIKey of [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate?
The InChIKey is REFQHEJQUFVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9(16)19-7-14(18)15-6-12(17)11-8-20-13-5-3-2-4-10(11)13/h2-5,8,12,17H,6-7H2,1H3,(H,15,18).
What are the key properties of [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate?
[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate has a molecular weight of 293.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 91630866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).