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N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[4-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide (HCID 76800701)|Huagongshe
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Compound
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[4-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide
HCID
76800701
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Basic information
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Properties
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Basic information
Standard SMILES
O=C(NC1CN2CCC1CC2)c1cc2cccc(-c3ccc(CO)cc3)c2s1
InChIKey
AWKBLGGBTUCSJU-UHFFFAOYSA-N
Molecular formula
C23H24N2O2S
Average molar mass
392.5 g/mol
Monoisotopic mass
392.15584919
Names & identifiers
Preferred name
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[4-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide
IUPAC
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[4-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide
Database identifiers
PubChem CID
76800701
Properties
Computed structural properties
XLogP
3.9
Topological polar surface area
80.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
28
Formal charge
0
Complexity
557
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Related reactions
1 records
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As product
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As solvent
HRID
165327
As product
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Compound notes
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