ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide

C16H22BrNO3S — CID 17368348

IUPACethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide
SMILESCCOC(=O)C[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.[Br-]
InChIInChI=1S/C16H22NO3S.BrH/c1-2-20-15(18)10-17-6-3-12(4-7-17)14(9-17)16(19)13-5-8-21-11-13;/h5,8,11-12,14H,2-4,6-7,9-10H2,1H3;1H/q+1;/p-1
InChIKeyREAQXPHREJITHW-UHFFFAOYSA-M
MW388.33 g/mol
LogP-0.65
Rot. Bonds5

About ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide

ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide (PubChem CID 17368348) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide
PubChem CID17368348
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Nameethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide
SMILESCCOC(=O)C[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.[Br-]
InChIInChI=1S/C16H22NO3S.BrH/c1-2-20-15(18)10-17-6-3-12(4-7-17)14(9-17)16(19)13-5-8-21-11-13;/h5,8,11-12,14H,2-4,6-7,9-10H2,1H3;1H/q+1;/p-1
InChIKeyREAQXPHREJITHW-UHFFFAOYSA-M
XLogP-0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone
CID 5171625
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride
CID 163331429
ethyl 2-thiophen-3-ylprop-2-enoate
CID 89199275
(2-aminocyclohexyl)-thiophen-3-ylmethanone
CID 116579819
(2-methylpyrrolidin-3-yl)-thiophen-3-ylmethanone
CID 116592037
2-(thiophene-3-carbonyl)cyclopropane-1-carboxylic acid
CID 123320476
ethyl 2-thiophen-3-ylsulfanylacetate
CID 13099962
ethyl 2-[2-(thiophene-3-carbonyl)phenyl]acetate
CID 72946219
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
CID 66592903
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide (CID 17368348) is ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide is CCOC(=O)C[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.[Br-].
What is the InChIKey of ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide?
The InChIKey is REAQXPHREJITHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22NO3S.BrH/c1-2-20-15(18)10-17-6-3-12(4-7-17)14(9-17)16(19)13-5-8-21-11-13;/h5,8,11-12,14H,2-4,6-7,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide?
ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide has a molecular weight of 388.33 g/mol, XLogP of -0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide is sourced from PubChem (CID 17368348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).