(3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride

C15H18ClNOS — CID 45488306

IUPAC(3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
SMILESCl.O[C@@]1(c2cc3ccccc3s2)CN2CCC1CC2
InChIInChI=1S/C15H17NOS.ClH/c17-15(10-16-7-5-12(15)6-8-16)14-9-11-3-1-2-4-13(11)18-14;/h1-4,9,12,17H,5-8,10H2;1H/t15-;/m0./s1
InChIKeyKDVBYSVITIFROT-RSAXXLAASA-N
MW295.83 g/mol
LogP3.24
Rot. Bonds1

About (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride

(3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride (PubChem CID 45488306) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
PubChem CID45488306
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC Name(3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
SMILESCl.O[C@@]1(c2cc3ccccc3s2)CN2CCC1CC2
InChIInChI=1S/C15H17NOS.ClH/c17-15(10-16-7-5-12(15)6-8-16)14-9-11-3-1-2-4-13(11)18-14;/h1-4,9,12,17H,5-8,10H2;1H/t15-;/m0./s1
InChIKeyKDVBYSVITIFROT-RSAXXLAASA-N
XLogP3.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
The IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride (CID 45488306) is (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
The canonical SMILES for (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride is Cl.O[C@@]1(c2cc3ccccc3s2)CN2CCC1CC2.
What is the InChIKey of (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
The InChIKey is KDVBYSVITIFROT-RSAXXLAASA-N. The full InChI is InChI=1S/C15H17NOS.ClH/c17-15(10-16-7-5-12(15)6-8-16)14-9-11-3-1-2-4-13(11)18-14;/h1-4,9,12,17H,5-8,10H2;1H/t15-;/m0./s1.
What are the key properties of (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
(3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride has a molecular weight of 295.83 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride is sourced from PubChem (CID 45488306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).