(3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane

C15H16ClNS — CID 74889663

IUPAC(3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane
SMILESClc1cccc2cc([C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C15H16ClNS/c16-13-3-1-2-11-8-14(18-15(11)13)12-9-17-6-4-10(12)5-7-17/h1-3,8,10,12H,4-7,9H2/t12-/m0/s1
InChIKeyLDFJGLARWKYIKE-LBPRGKRZSA-N
MW277.82 g/mol
LogP4.36
Rot. Bonds1

About (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane

(3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 74889663) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane
PubChem CID74889663
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name(3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane
SMILESClc1cccc2cc([C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C15H16ClNS/c16-13-3-1-2-11-8-14(18-15(11)13)12-9-17-6-4-10(12)5-7-17/h1-3,8,10,12H,4-7,9H2/t12-/m0/s1
InChIKeyLDFJGLARWKYIKE-LBPRGKRZSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
CID 129142984
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 71466678
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
6-(1-azabicyclo[2.2.2]octan-3-yl)quinoline
CID 127038223
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine
CID 69198367
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 130350761
7-chloro-1-benzothiophene-2-sulfonyl chloride
CID 15158642
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dichlorophenyl)ethanamine
CID 83975293
3-(3-chloropyrazin-2-yl)-1-azabicyclo[2.2.2]octane
CID 10036553
N-(3-chlorophenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363660

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane (CID 74889663) is (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane is Clc1cccc2cc([C@H]3CN4CCC3CC4)sc12.
What is the InChIKey of (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is LDFJGLARWKYIKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClNS/c16-13-3-1-2-11-8-14(18-15(11)13)12-9-17-6-4-10(12)5-7-17/h1-3,8,10,12H,4-7,9H2/t12-/m0/s1.
What are the key properties of (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane?
(3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 277.82 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-chloro-1-benzothiophen-2-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 74889663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).