(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride

C37H46ClF2N3O3S2 — CID 161329257

IUPAC(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride
SMILESCC1(C)[C@@H](CC(=O)c2cc3ccc(F)cc3s2)C2CCN1CC2.CC1(C)[C@@H](N)C2CCN1CC2.Cl.O=C(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C19H22FNOS.C9H5FO2S.C9H18N2.ClH/c1-19(2)15(12-5-7-21(19)8-6-12)11-16(22)18-9-13-3-4-14(20)10-17(13)23-18;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-9(2)8(10)7-3-5-11(9)6-4-7;/h3-4,9-10,12,15H,5-8,11H2,1-2H3;1-4H,(H,11,12);7-8H,3-6,10H2,1-2H3;1H/t15-;;8-;/m0.0./s1
InChIKeyMXTXWFCQLBYJEU-FTKISGIXSA-N
MW718.38 g/mol
LogP8.71
Rot. Bonds4

About (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride

(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride (PubChem CID 161329257) has the molecular formula C37H46ClF2N3O3S2 and a molecular weight of 718.38 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride
PubChem CID161329257
Molecular FormulaC37H46ClF2N3O3S2
Molecular Weight718.38 g/mol
Exact Mass717.26
IUPAC Name(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride
SMILESCC1(C)[C@@H](CC(=O)c2cc3ccc(F)cc3s2)C2CCN1CC2.CC1(C)[C@@H](N)C2CCN1CC2.Cl.O=C(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C19H22FNOS.C9H5FO2S.C9H18N2.ClH/c1-19(2)15(12-5-7-21(19)8-6-12)11-16(22)18-9-13-3-4-14(20)10-17(13)23-18;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-9(2)8(10)7-3-5-11(9)6-4-7;/h3-4,9-10,12,15H,5-8,11H2,1-2H3;1-4H,(H,11,12);7-8H,3-6,10H2,1-2H3;1H/t15-;;8-;/m0.0./s1
InChIKeyMXTXWFCQLBYJEU-FTKISGIXSA-N
XLogP8.71
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.38
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 158397556
(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-methoxy-1-benzothiophen-2-yl)ethanone;5-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 157227108
2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone
CID 159985353
1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone
CID 158612464
2-cyclopentyl-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
CID 114969325
N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 139541409
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 158981112
carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride
CID 158920196
carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 161330051
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 78979821

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride (CID 161329257) is (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride is CC1(C)[C@@H](CC(=O)c2cc3ccc(F)cc3s2)C2CCN1CC2.CC1(C)[C@@H](N)C2CCN1CC2.Cl.O=C(O)c1cc2ccc(F)cc2s1.
What is the InChIKey of (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride?
The InChIKey is MXTXWFCQLBYJEU-FTKISGIXSA-N. The full InChI is InChI=1S/C19H22FNOS.C9H5FO2S.C9H18N2.ClH/c1-19(2)15(12-5-7-21(19)8-6-12)11-16(22)18-9-13-3-4-14(20)10-17(13)23-18;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-9(2)8(10)7-3-5-11(9)6-4-7;/h3-4,9-10,12,15H,5-8,11H2,1-2H3;1-4H,(H,11,12);7-8H,3-6,10H2,1-2H3;1H/t15-;;8-;/m0.0./s1.
What are the key properties of (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride?
(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride has a molecular weight of 718.38 g/mol, XLogP of 8.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone;6-fluoro-1-benzothiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 161329257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).