N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

C15H20N2O2S — CID 43522859

IUPACN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=S1(=O)CC(NC2CN3CCC2CC3)c2ccccc21
InChIInChI=1S/C15H20N2O2S/c18-20(19)10-14(12-3-1-2-4-15(12)20)16-13-9-17-7-5-11(13)6-8-17/h1-4,11,13-14,16H,5-10H2
InChIKeyLFCXNUAHLLYWFQ-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.20
Rot. Bonds2

About N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43522859) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43522859
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=S1(=O)CC(NC2CN3CCC2CC3)c2ccccc21
InChIInChI=1S/C15H20N2O2S/c18-20(19)10-14(12-3-1-2-4-15(12)20)16-13-9-17-7-5-11(13)6-8-17/h1-4,11,13-14,16H,5-10H2
InChIKeyLFCXNUAHLLYWFQ-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methylpiperidin-4-amine
CID 43522991
N-cyclopentyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522825
N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522853
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522989
N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522812
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 62841752
N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 55033645
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]benzamide
CID 43522924
N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
CID 13469343
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79725122
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
N-cyclopropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 43121520

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43522859) is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is O=S1(=O)CC(NC2CN3CCC2CC3)c2ccccc21.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is LFCXNUAHLLYWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c18-20(19)10-14(12-3-1-2-4-15(12)20)16-13-9-17-7-5-11(13)6-8-17/h1-4,11,13-14,16H,5-10H2.
What are the key properties of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 292.40 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43522859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).