3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene

Name: 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₁NS — CID 171972339

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene

SMILESC1=C(c2cc3ccccc3s2)CC2CCC1N2Cc1ccccc1

InChIInChI=1S/C22H21NS/c1-2-6-16(7-3-1)15-23-19-10-11-20(23)13-18(12-19)22-14-17-8-4-5-9-21(17)24-22/h1-9,12,14,19-20H,10-11,13,15H2

InChIKeyFXEHEAXWCIMZMQ-UHFFFAOYSA-N

MW331.48 g/mol

LogP5.72

Rot. Bonds3

About 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene

3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171972339) has the molecular formula C₂₂H₂₁NS and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name	3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID	171972339
Molecular Formula	C₂₂H₂₁NS
Molecular Weight	331.48 g/mol
Exact Mass	331.14
IUPAC Name	3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene
SMILES	C1=C(c2cc3ccccc3s2)CC2CCC1N2Cc1ccccc1
InChI	InChI=1S/C22H21NS/c1-2-6-16(7-3-1)15-23-19-10-11-20(23)13-18(12-19)22-14-17-8-4-5-9-21(17)24-22/h1-9,12,14,19-20H,10-11,13,15H2
InChIKey	FXEHEAXWCIMZMQ-UHFFFAOYSA-N
XLogP	5.72
TPSA	3.24 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.48
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene?

The IUPAC name of 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene (CID 171972339) is 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene.

What is the SMILES notation for 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene?

The canonical SMILES for 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene is C1=C(c2cc3ccccc3s2)CC2CCC1N2Cc1ccccc1.

What is the InChIKey of 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene?

The InChIKey is FXEHEAXWCIMZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NS/c1-2-6-16(7-3-1)15-23-19-10-11-20(23)13-18(12-19)22-14-17-8-4-5-9-21(17)24-22/h1-9,12,14,19-20H,10-11,13,15H2.

What are the key properties of 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene?

3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 331.48 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171972339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 171972339 — identifiers, structure, computed properties (public domain)

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