(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

C39H52ClN3O4S2 — CID 157227108

IUPAC(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
SMILESCC1(C)[C@H](N)C2CCN1CC2.COc1ccc2sc(C(=O)C[C@@H]3C4CCN(CC4)C3(C)C)cc2c1.Cc1ccc2sc(C(=O)O)cc2c1.Cl
InChIInChI=1S/C20H25NO2S.C10H8O2S.C9H18N2.ClH/c1-20(2)16(13-6-8-21(20)9-7-13)12-17(22)19-11-14-10-15(23-3)4-5-18(14)24-19;1-6-2-3-8-7(4-6)5-9(13-8)10(11)12;1-9(2)8(10)7-3-5-11(9)6-4-7;/h4-5,10-11,13,16H,6-9,12H2,1-3H3;2-5H,1H3,(H,11,12);7-8H,3-6,10H2,1-2H3;1H/t16-;;8-;/m1.1./s1
InChIKeyQFZGVPNTRKGDLY-JNUDPEQHSA-N
MW726.45 g/mol
LogP8.75
Rot. Bonds5

About (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

(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 (PubChem CID 157227108) has the molecular formula C39H52ClN3O4S2 and a molecular weight of 726.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157227108
Molecular FormulaC39H52ClN3O4S2
Molecular Weight726.45 g/mol
Exact Mass725.31
IUPAC Name(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
SMILESCC1(C)[C@H](N)C2CCN1CC2.COc1ccc2sc(C(=O)C[C@@H]3C4CCN(CC4)C3(C)C)cc2c1.Cc1ccc2sc(C(=O)O)cc2c1.Cl
InChIInChI=1S/C20H25NO2S.C10H8O2S.C9H18N2.ClH/c1-20(2)16(13-6-8-21(20)9-7-13)12-17(22)19-11-14-10-15(23-3)4-5-18(14)24-19;1-6-2-3-8-7(4-6)5-9(13-8)10(11)12;1-9(2)8(10)7-3-5-11(9)6-4-7;/h4-5,10-11,13,16H,6-9,12H2,1-3H3;2-5H,1H3,(H,11,12);7-8H,3-6,10H2,1-2H3;1H/t16-;;8-;/m1.1./s1
InChIKeyQFZGVPNTRKGDLY-JNUDPEQHSA-N
XLogP8.75
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.45
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
CID 160776630
5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid
CID 68728287
(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate
CID 118424946
carbon dioxide;(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-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride
CID 162094009
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
5-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylic acid
CID 146088464
methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549755
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H](N)C2CCN1CC2.COc1ccc2sc(C(=O)C[C@@H]3C4CCN(CC4)C3(C)C)cc2c1.Cc1ccc2sc(C(=O)O)cc2c1.Cl.
What is the InChIKey of (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?
The InChIKey is QFZGVPNTRKGDLY-JNUDPEQHSA-N. The full InChI is InChI=1S/C20H25NO2S.C10H8O2S.C9H18N2.ClH/c1-20(2)16(13-6-8-21(20)9-7-13)12-17(22)19-11-14-10-15(23-3)4-5-18(14)24-19;1-6-2-3-8-7(4-6)5-9(13-8)10(11)12;1-9(2)8(10)7-3-5-11(9)6-4-7;/h4-5,10-11,13,16H,6-9,12H2,1-3H3;2-5H,1H3,(H,11,12);7-8H,3-6,10H2,1-2H3;1H/t16-;;8-;/m1.1./s1.
What are the key properties of (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?
(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 has a molecular weight of 726.45 g/mol, XLogP of 8.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157227108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).