N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride

C16H18ClFN2OS — CID 10125921

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H17FN2OS.ClH/c17-12-1-2-14-11(7-12)8-15(21-14)16(20)18-13-9-19-5-3-10(13)4-6-19;/h1-2,7-8,10,13H,3-6,9H2,(H,18,20);1H/t13-;/m0./s1
InChIKeyFWIZKEUUZVEVOZ-ZOWNYOTGSA-N
MW340.85 g/mol
LogP3.29
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 10125921) has the molecular formula C16H18ClFN2OS and a molecular weight of 340.85 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID10125921
Molecular FormulaC16H18ClFN2OS
Molecular Weight340.85 g/mol
Exact Mass340.08
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H17FN2OS.ClH/c17-12-1-2-14-11(7-12)8-15(21-14)16(20)18-13-9-19-5-3-10(13)4-6-19;/h1-2,7-8,10,13H,3-6,9H2,(H,18,20);1H/t13-;/m0./s1
InChIKeyFWIZKEUUZVEVOZ-ZOWNYOTGSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride (CID 10125921) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is FWIZKEUUZVEVOZ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H17FN2OS.ClH/c17-12-1-2-14-11(7-12)8-15(21-14)16(20)18-13-9-19-5-3-10(13)4-6-19;/h1-2,7-8,10,13H,3-6,9H2,(H,18,20);1H/t13-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 10125921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).