1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone

C19H22ClNOS — CID 158612464

IUPAC1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone
SMILESCC1(C)[C@H](CC(=O)c2ccc3cc(Cl)sc3c2)C2CCN1CC2
InChIInChI=1S/C19H22ClNOS/c1-19(2)15(12-5-7-21(19)8-6-12)11-16(22)13-3-4-14-10-18(20)23-17(14)9-13/h3-4,9-10,12,15H,5-8,11H2,1-2H3/t15-/m1/s1
InChIKeyMIQMDRXWBGRUGN-OAHLLOKOSA-N
MW347.91 g/mol
LogP5.25
Rot. Bonds3

About 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone

1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone (PubChem CID 158612464) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone
PubChem CID158612464
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC Name1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone
SMILESCC1(C)[C@H](CC(=O)c2ccc3cc(Cl)sc3c2)C2CCN1CC2
InChIInChI=1S/C19H22ClNOS/c1-19(2)15(12-5-7-21(19)8-6-12)11-16(22)13-3-4-14-10-18(20)23-17(14)9-13/h3-4,9-10,12,15H,5-8,11H2,1-2H3/t15-/m1/s1
InChIKeyMIQMDRXWBGRUGN-OAHLLOKOSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone?
The IUPAC name of 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone (CID 158612464) is 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone?
The canonical SMILES for 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone is CC1(C)[C@H](CC(=O)c2ccc3cc(Cl)sc3c2)C2CCN1CC2.
What is the InChIKey of 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone?
The InChIKey is MIQMDRXWBGRUGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClNOS/c1-19(2)15(12-5-7-21(19)8-6-12)11-16(22)13-3-4-14-10-18(20)23-17(14)9-13/h3-4,9-10,12,15H,5-8,11H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone?
1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone has a molecular weight of 347.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone is sourced from PubChem (CID 158612464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).