N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine

C15H22N2S — CID 62841752

IUPACN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc2c(s1)CCCC2NC1CN2CCC1CC2
InChIInChI=1S/C15H22N2S/c1-2-13(12-6-9-18-15(12)3-1)16-14-10-17-7-4-11(14)5-8-17/h6,9,11,13-14,16H,1-5,7-8,10H2
InChIKeyUCYSCUURTIFGEO-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.81
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 62841752) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID62841752
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc2c(s1)CCCC2NC1CN2CCC1CC2
InChIInChI=1S/C15H22N2S/c1-2-13(12-6-9-18-15(12)3-1)16-14-10-17-7-4-11(14)5-8-17/h6,9,11,13-14,16H,1-5,7-8,10H2
InChIKeyUCYSCUURTIFGEO-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-(2-ethylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783841
N-(2-propylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115892167
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62840392
cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone
CID 97233416
1-cyclopropyl-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 115727494
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79725122
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclopropyl]carbamate
CID 107237762
N-(3,3,5,5-tetramethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115998919
N-(4-tert-butylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63476354
2-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)piperidin-1-yl]acetamide
CID 62842664
1-[2-(dimethylamino)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 71916232
6-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62840030

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 62841752) is N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine is c1cc2c(s1)CCCC2NC1CN2CCC1CC2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is UCYSCUURTIFGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-2-13(12-6-9-18-15(12)3-1)16-14-10-17-7-4-11(14)5-8-17/h6,9,11,13-14,16H,1-5,7-8,10H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 262.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 62841752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).