3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane

C17H21NS — CID 157294410

IUPAC3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2CN(c3ccc4sccc4c3)CC21
InChIInChI=1S/C17H21NS/c1-17(2,3)16-13-9-18(10-14(13)16)12-4-5-15-11(8-12)6-7-19-15/h4-8,13-14,16H,9-10H2,1-3H3
InChIKeyMTAWXOUQSWEPHU-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.63
Rot. Bonds1

About 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane

3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane (PubChem CID 157294410) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane
PubChem CID157294410
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2CN(c3ccc4sccc4c3)CC21
InChIInChI=1S/C17H21NS/c1-17(2,3)16-13-9-18(10-14(13)16)12-4-5-15-11(8-12)6-7-19-15/h4-8,13-14,16H,9-10H2,1-3H3
InChIKeyMTAWXOUQSWEPHU-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane (CID 157294410) is 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1C2CN(c3ccc4sccc4c3)CC21.
What is the InChIKey of 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is MTAWXOUQSWEPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-17(2,3)16-13-9-18(10-14(13)16)12-4-5-15-11(8-12)6-7-19-15/h4-8,13-14,16H,9-10H2,1-3H3.
What are the key properties of 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane?
3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 271.43 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157294410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).