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

C22H21NS — CID 171972339

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 Name3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171972339
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC Name3-(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
XLogP5.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171967825
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
8-benzyl-3-(2,5-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972923
6-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoline
CID 171970824
8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973277
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 67101284
8-benzyl-3-dibenzofuran-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171968586

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).