2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone

C24H25NO2S — CID 58485634

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(CO)c3)c2s1
InChIInChI=1S/C24H25NO2S/c26-15-16-3-1-4-18(11-16)21-6-2-5-19-13-23(28-24(19)21)22(27)12-20-14-25-9-7-17(20)8-10-25/h1-6,11,13,17,20,26H,7-10,12,14-15H2/t20-/m0/s1
InChIKeyGHYDREIUOUUSLG-FQEVSTJZSA-N
MW391.54 g/mol
LogP4.98
Rot. Bonds5

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone (PubChem CID 58485634) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone
PubChem CID58485634
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(CO)c3)c2s1
InChIInChI=1S/C24H25NO2S/c26-15-16-3-1-4-18(11-16)21-6-2-5-19-13-23(28-24(19)21)22(27)12-20-14-25-9-7-17(20)8-10-25/h1-6,11,13,17,20,26H,7-10,12,14-15H2/t20-/m0/s1
InChIKeyGHYDREIUOUUSLG-FQEVSTJZSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone (CID 58485634) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(CO)c3)c2s1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone?
The InChIKey is GHYDREIUOUUSLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25NO2S/c26-15-16-3-1-4-18(11-16)21-6-2-5-19-13-23(28-24(19)21)22(27)12-20-14-25-9-7-17(20)8-10-25/h1-6,11,13,17,20,26H,7-10,12,14-15H2/t20-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone has a molecular weight of 391.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 58485634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).