1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate

C24H26N2O3S — CID 67124917

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate
SMILESCOc1cccc(NC(C(=O)OC2CN3CCC2CC3)c2csc3ccccc23)c1
InChIInChI=1S/C24H26N2O3S/c1-28-18-6-4-5-17(13-18)25-23(20-15-30-22-8-3-2-7-19(20)22)24(27)29-21-14-26-11-9-16(21)10-12-26/h2-8,13,15-16,21,23,25H,9-12,14H2,1H3
InChIKeyWWLHKJIUILKMSF-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.70
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate

1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate (PubChem CID 67124917) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate
PubChem CID67124917
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate
SMILESCOc1cccc(NC(C(=O)OC2CN3CCC2CC3)c2csc3ccccc23)c1
InChIInChI=1S/C24H26N2O3S/c1-28-18-6-4-5-17(13-18)25-23(20-15-30-22-8-3-2-7-19(20)22)24(27)29-21-14-26-11-9-16(21)10-12-26/h2-8,13,15-16,21,23,25H,9-12,14H2,1H3
InChIKeyWWLHKJIUILKMSF-UHFFFAOYSA-N
XLogP4.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate with MolForge

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate
CID 87278807
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-[3-(trifluoromethoxy)anilino]acetate
CID 59401212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate
CID 54765171
[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide
CID 54765170
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
CID 134280005
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide
CID 157242792
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(2-methoxyphenyl)acetate
CID 90192463
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate (CID 67124917) is 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate is COc1cccc(NC(C(=O)OC2CN3CCC2CC3)c2csc3ccccc23)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate?
The InChIKey is WWLHKJIUILKMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-18-6-4-5-17(13-18)25-23(20-15-30-22-8-3-2-7-19(20)22)24(27)29-21-14-26-11-9-16(21)10-12-26/h2-8,13,15-16,21,23,25H,9-12,14H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate?
1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate has a molecular weight of 422.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate is sourced from PubChem (CID 67124917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).