2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone

C20H24FNOS — CID 159985353

IUPAC2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(F)ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C3(C)C)sc12
InChIInChI=1S/C20H24FNOS/c1-12-16(21)5-4-14-10-18(24-19(12)14)17(23)11-15-13-6-8-22(9-7-13)20(15,2)3/h4-5,10,13,15H,6-9,11H2,1-3H3/t15-/m1/s1
InChIKeyBGIIWQQAJPTLCE-OAHLLOKOSA-N
MW345.48 g/mol
LogP5.04
Rot. Bonds3

About 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone

2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 159985353) has the molecular formula C20H24FNOS and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone
PubChem CID159985353
Molecular FormulaC20H24FNOS
Molecular Weight345.48 g/mol
Exact Mass345.16
IUPAC Name2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(F)ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C3(C)C)sc12
InChIInChI=1S/C20H24FNOS/c1-12-16(21)5-4-14-10-18(24-19(12)14)17(23)11-15-13-6-8-22(9-7-13)20(15,2)3/h4-5,10,13,15H,6-9,11H2,1-3H3/t15-/m1/s1
InChIKeyBGIIWQQAJPTLCE-OAHLLOKOSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
CID 157101919
(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 161329257
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413694
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-fluoro-1-benzothiophene-2-carboxamide
CID 121413540
1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone
CID 158612464
5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 158397556
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
CID 121413848
carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 158981112
(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-methoxy-1-benzothiophen-2-yl)ethanone;5-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 157227108
2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone
CID 161078678
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide
CID 121413697
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413621

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone (CID 159985353) is 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone is Cc1c(F)ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C3(C)C)sc12.
What is the InChIKey of 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is BGIIWQQAJPTLCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24FNOS/c1-12-16(21)5-4-14-10-18(24-19(12)14)17(23)11-15-13-6-8-22(9-7-13)20(15,2)3/h4-5,10,13,15H,6-9,11H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone?
2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 345.48 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 159985353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).