2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone

C27H30N2O2S — CID 58485497

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1
InChIInChI=1S/C27H30N2O2S/c30-25(15-23-18-28-9-7-20(23)8-10-28)27-17-22-2-1-21(16-26(22)32-27)19-3-5-24(6-4-19)29-11-13-31-14-12-29/h1-6,16-17,20,23H,7-15,18H2/t23-/m0/s1
InChIKeyZKEDZMQETVDFQI-QHCPKHFHSA-N
MW446.62 g/mol
LogP5.32
Rot. Bonds5

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 58485497) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
PubChem CID58485497
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1
InChIInChI=1S/C27H30N2O2S/c30-25(15-23-18-28-9-7-20(23)8-10-28)27-17-22-2-1-21(16-26(22)32-27)19-3-5-24(6-4-19)29-11-13-31-14-12-29/h1-6,16-17,20,23H,7-15,18H2/t23-/m0/s1
InChIKeyZKEDZMQETVDFQI-QHCPKHFHSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone (CID 58485497) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is ZKEDZMQETVDFQI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N2O2S/c30-25(15-23-18-28-9-7-20(23)8-10-28)27-17-22-2-1-21(16-26(22)32-27)19-3-5-24(6-4-19)29-11-13-31-14-12-29/h1-6,16-17,20,23H,7-15,18H2/t23-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 58485497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).