2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone

C18H20N2OS — CID 161078678

IUPAC2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone
SMILESO=C(C[C@H]1C2CCN(CC2)C12CC2)c1cc2cccnc2s1
InChIInChI=1S/C18H20N2OS/c21-15(16-10-13-2-1-7-19-17(13)22-16)11-14-12-3-8-20(9-4-12)18(14)5-6-18/h1-2,7,10,12,14H,3-6,8-9,11H2/t14-/m0/s1
InChIKeyHSRNHZYMCUWQRW-AWEZNQCLSA-N
MW312.44 g/mol
LogP3.74
Rot. Bonds3

About 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone

2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone (PubChem CID 161078678) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone
PubChem CID161078678
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone
SMILESO=C(C[C@H]1C2CCN(CC2)C12CC2)c1cc2cccnc2s1
InChIInChI=1S/C18H20N2OS/c21-15(16-10-13-2-1-7-19-17(13)22-16)11-14-12-3-8-20(9-4-12)18(14)5-6-18/h1-2,7,10,12,14H,3-6,8-9,11H2/t14-/m0/s1
InChIKeyHSRNHZYMCUWQRW-AWEZNQCLSA-N
XLogP3.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone?
The IUPAC name of 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone (CID 161078678) is 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone.
What is the SMILES notation for 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone?
The canonical SMILES for 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone is O=C(C[C@H]1C2CCN(CC2)C12CC2)c1cc2cccnc2s1.
What is the InChIKey of 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone?
The InChIKey is HSRNHZYMCUWQRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-15(16-10-13-2-1-7-19-17(13)22-16)11-14-12-3-8-20(9-4-12)18(14)5-6-18/h1-2,7,10,12,14H,3-6,8-9,11H2/t14-/m0/s1.
What are the key properties of 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone?
2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone has a molecular weight of 312.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone is sourced from PubChem (CID 161078678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).