1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone

C21H25NOS — CID 157101919

IUPAC1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
SMILESCc1ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)sc2c1C
InChIInChI=1S/C21H25NOS/c1-13-3-4-16-11-19(24-20(16)14(13)2)18(23)12-17-15-5-9-22(10-6-15)21(17)7-8-21/h3-4,11,15,17H,5-10,12H2,1-2H3/t17-/m1/s1
InChIKeyGSMZYUDLXOBBLT-QGZVFWFLSA-N
MW339.50 g/mol
LogP4.97
Rot. Bonds3

About 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone

1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone (PubChem CID 157101919) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
PubChem CID157101919
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
SMILESCc1ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)sc2c1C
InChIInChI=1S/C21H25NOS/c1-13-3-4-16-11-19(24-20(16)14(13)2)18(23)12-17-15-5-9-22(10-6-15)21(17)7-8-21/h3-4,11,15,17H,5-10,12H2,1-2H3/t17-/m1/s1
InChIKeyGSMZYUDLXOBBLT-QGZVFWFLSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The IUPAC name of 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone (CID 157101919) is 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone.
What is the SMILES notation for 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The canonical SMILES for 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone is Cc1ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)sc2c1C.
What is the InChIKey of 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The InChIKey is GSMZYUDLXOBBLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NOS/c1-13-3-4-16-11-19(24-20(16)14(13)2)18(23)12-17-15-5-9-22(10-6-15)21(17)7-8-21/h3-4,11,15,17H,5-10,12H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone has a molecular weight of 339.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone is sourced from PubChem (CID 157101919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).