1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one

C13H14O2S — CID 83225093

IUPAC1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
SMILESCCOC(C(C)=O)c1csc2ccccc12
InChIInChI=1S/C13H14O2S/c1-3-15-13(9(2)14)11-8-16-12-7-5-4-6-10(11)12/h4-8,13H,3H2,1-2H3
InChIKeyBLJBULCBZVZMDE-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.57
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one

1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one (PubChem CID 83225093) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
PubChem CID83225093
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
SMILESCCOC(C(C)=O)c1csc2ccccc12
InChIInChI=1S/C13H14O2S/c1-3-15-13(9(2)14)11-8-16-12-7-5-4-6-10(11)12/h4-8,13H,3H2,1-2H3
InChIKeyBLJBULCBZVZMDE-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one
CID 11287828
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate
CID 62942009
5-amino-5-(1-benzothiophen-3-yl)pentan-2-one
CID 116940781
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634
methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate
CID 62699825

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one (CID 83225093) is 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one is CCOC(C(C)=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one?
The InChIKey is BLJBULCBZVZMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-3-15-13(9(2)14)11-8-16-12-7-5-4-6-10(11)12/h4-8,13H,3H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one?
1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one has a molecular weight of 234.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one is sourced from PubChem (CID 83225093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).