2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone

C27H30N2O2S — CID 58485558

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCOCC4)cc3)c2s1
InChIInChI=1S/C27H30N2O2S/c30-25(16-22-18-28-10-8-19(22)9-11-28)26-17-21-2-1-3-24(27(21)32-26)20-4-6-23(7-5-20)29-12-14-31-15-13-29/h1-7,17,19,22H,8-16,18H2/t22-/m1/s1
InChIKeyUZJXJJWULIYAKE-JOCHJYFZSA-N
MW446.62 g/mol
LogP5.32
Rot. Bonds5

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 58485558) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
PubChem CID58485558
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCOCC4)cc3)c2s1
InChIInChI=1S/C27H30N2O2S/c30-25(16-22-18-28-10-8-19(22)9-11-28)26-17-21-2-1-3-24(27(21)32-26)20-4-6-23(7-5-20)29-12-14-31-15-13-29/h1-7,17,19,22H,8-16,18H2/t22-/m1/s1
InChIKeyUZJXJJWULIYAKE-JOCHJYFZSA-N
XLogP5.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone
CID 58485549
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone
CID 58485634
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
CID 58485497
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
CID 58675264
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
CID 58485546
7-morpholin-4-yl-1-benzothiophene-2-carboxylic acid
CID 121427368
7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride
CID 67313768
7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid
CID 166325213
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[4-[2-(hydroxymethyl)phenyl]phenyl]acetamide
CID 58742405
N-(4-morpholin-4-ylphenyl)-5-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 155288065

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone (CID 58485558) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCOCC4)cc3)c2s1.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is UZJXJJWULIYAKE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N2O2S/c30-25(16-22-18-28-10-8-19(22)9-11-28)26-17-21-2-1-3-24(27(21)32-26)20-4-6-23(7-5-20)29-12-14-31-15-13-29/h1-7,17,19,22H,8-16,18H2/t22-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone has a molecular weight of 446.62 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 58485558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).