1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one

C16H21NO2S — CID 46232153

IUPAC1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one
SMILESCC(C)N(CCO)CCC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H21NO2S/c1-12(2)17(9-10-18)8-7-14(19)16-11-13-5-3-4-6-15(13)20-16/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyKOUSUUCAVGKLGM-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.18
Rot. Bonds7

About 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one

1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one (PubChem CID 46232153) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one
PubChem CID46232153
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one
SMILESCC(C)N(CCO)CCC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H21NO2S/c1-12(2)17(9-10-18)8-7-14(19)16-11-13-5-3-4-6-15(13)20-16/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyKOUSUUCAVGKLGM-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one (CID 46232153) is 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one is CC(C)N(CCO)CCC(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one?
The InChIKey is KOUSUUCAVGKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12(2)17(9-10-18)8-7-14(19)16-11-13-5-3-4-6-15(13)20-16/h3-6,11-12,18H,7-10H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one?
1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one has a molecular weight of 291.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one is sourced from PubChem (CID 46232153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).