N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride

C16H18Cl2N2OS — CID 46208542

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChIInChI=1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3,8,10,13H,4-7,9H2,(H,18,20);1H/t13-;/m0./s1
InChIKeyOIJYTJGIDVTCFF-ZOWNYOTGSA-N
MW357.31 g/mol
LogP3.80
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 46208542) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID46208542
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChIInChI=1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3,8,10,13H,4-7,9H2,(H,18,20);1H/t13-;/m0./s1
InChIKeyOIJYTJGIDVTCFF-ZOWNYOTGSA-N
XLogP3.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(R)-7-Chloro-N-(quinuclidin-3-yl)benzo(b)thiophene-2-carboxamide
CID 46196517
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-phenylthiophene-2-carboxamide
CID 10291446
5-Phenyl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 9922799
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-1-benzothiophene-5-carboxamide
CID 9994171
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-1-benzothiophene-6-carboxamide
CID 11543786
Benzo[b]thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 17982621
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 18180543
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
CID 10363061
3-chloro-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 25163811
N-(4-{4-[(4-chlorophenyl)phenylmethyl)piperazin-1-yl]butyl}benzo[b]thiophen-2-carboxamide
CID 44436727
3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide
CID 44533712

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride (CID 46208542) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is OIJYTJGIDVTCFF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3,8,10,13H,4-7,9H2,(H,18,20);1H/t13-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 357.31 g/mol, XLogP of 3.80, 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]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 46208542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).