2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone

C28H30N2O3S — CID 58485549

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(C(=O)N4CCOCC4)c3)c2s1
InChIInChI=1S/C28H30N2O3S/c31-25(16-23-18-29-9-7-19(23)8-10-29)26-17-21-4-2-6-24(27(21)34-26)20-3-1-5-22(15-20)28(32)30-11-13-33-14-12-30/h1-6,15,17,19,23H,7-14,16,18H2/t23-/m0/s1
InChIKeyJCDZAEHJYGHYFK-QHCPKHFHSA-N
MW474.63 g/mol
LogP4.96
Rot. Bonds5

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone (PubChem CID 58485549) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone
PubChem CID58485549
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(C(=O)N4CCOCC4)c3)c2s1
InChIInChI=1S/C28H30N2O3S/c31-25(16-23-18-29-9-7-19(23)8-10-29)26-17-21-4-2-6-24(27(21)34-26)20-3-1-5-22(15-20)28(32)30-11-13-33-14-12-30/h1-6,15,17,19,23H,7-14,16,18H2/t23-/m0/s1
InChIKeyJCDZAEHJYGHYFK-QHCPKHFHSA-N
XLogP4.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
CID 58485558
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
3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide
CID 58485623
(7-bromo-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 129160714
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
CID 142838813
N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
CID 58485507
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
CID 58485646

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone (CID 58485549) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(C(=O)N4CCOCC4)c3)c2s1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone?
The InChIKey is JCDZAEHJYGHYFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N2O3S/c31-25(16-23-18-29-9-7-19(23)8-10-29)26-17-21-4-2-6-24(27(21)34-26)20-3-1-5-22(15-20)28(32)30-11-13-33-14-12-30/h1-6,15,17,19,23H,7-14,16,18H2/t23-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone has a molecular weight of 474.63 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 58485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).