[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate

C33H35N2O3S+ — CID 58557004

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate
SMILESCCc1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1csc2ccccc12
InChIInChI=1S/C33H35N2O3S/c1-2-23-10-6-8-14-28(23)34-32(27-22-39-31-15-9-7-13-26(27)31)33(37)38-30-21-35(18-16-25(30)17-19-35)20-29(36)24-11-4-3-5-12-24/h3-15,22,25,30,32,34H,2,16-21H2,1H3/q+1/t25?,30-,32?,35?/m0/s1
InChIKeyCWQSOSONBBIWQR-ABWYIRKYSA-N
MW539.72 g/mol
LogP6.65
Rot. Bonds9

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate (PubChem CID 58557004) has the molecular formula C33H35N2O3S+ and a molecular weight of 539.72 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate
PubChem CID58557004
Molecular FormulaC33H35N2O3S+
Molecular Weight539.72 g/mol
Exact Mass539.24
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate
SMILESCCc1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1csc2ccccc12
InChIInChI=1S/C33H35N2O3S/c1-2-23-10-6-8-14-28(23)34-32(27-22-39-31-15-9-7-13-26(27)31)33(37)38-30-21-35(18-16-25(30)17-19-35)20-29(36)24-11-4-3-5-12-24/h3-15,22,25,30,32,34H,2,16-21H2,1H3/q+1/t25?,30-,32?,35?/m0/s1
InChIKeyCWQSOSONBBIWQR-ABWYIRKYSA-N
XLogP6.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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
bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)
CID 140572966
[(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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
CID 59401141
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
CID 59401179
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(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-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
CID 86665852

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate (CID 58557004) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate is CCc1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1csc2ccccc12.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
The InChIKey is CWQSOSONBBIWQR-ABWYIRKYSA-N. The full InChI is InChI=1S/C33H35N2O3S/c1-2-23-10-6-8-14-28(23)34-32(27-22-39-31-15-9-7-13-26(27)31)33(37)38-30-21-35(18-16-25(30)17-19-35)20-29(36)24-11-4-3-5-12-24/h3-15,22,25,30,32,34H,2,16-21H2,1H3/q+1/t25?,30-,32?,35?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate has a molecular weight of 539.72 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate is sourced from PubChem (CID 58557004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).