5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid

C20H24N2O5S2 — CID 154504381

IUPAC5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCC(O)(C(=O)O[C@H]2CN3CCC2CC3)c2cccs2)s1
InChIInChI=1S/C20H24N2O5S2/c23-18(24)16-4-3-14(29-16)10-21-12-20(26,17-2-1-9-28-17)19(25)27-15-11-22-7-5-13(15)6-8-22/h1-4,9,13,15,21,26H,5-8,10-12H2,(H,23,24)/t15-,20?/m0/s1
InChIKeyJQGZTHPIJCJLNC-OOJLDXBWSA-N
MW436.56 g/mol
LogP2.12
Rot. Bonds8

About 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 154504381) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID154504381
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCC(O)(C(=O)O[C@H]2CN3CCC2CC3)c2cccs2)s1
InChIInChI=1S/C20H24N2O5S2/c23-18(24)16-4-3-14(29-16)10-21-12-20(26,17-2-1-9-28-17)19(25)27-15-11-22-7-5-13(15)6-8-22/h1-4,9,13,15,21,26H,5-8,10-12H2,(H,23,24)/t15-,20?/m0/s1
InChIKeyJQGZTHPIJCJLNC-OOJLDXBWSA-N
XLogP2.12
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate
CID 140818487
5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid
CID 135309261
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
CID 66958950
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate
CID 122678333
5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-hydroxy-1-oxo-2-phenylpropan-2-yl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 118561150
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
CID 130384723
1-azabicyclo[2.2.2]octan-3-yl 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
CID 70651732
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid (CID 154504381) is 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCC(O)(C(=O)O[C@H]2CN3CCC2CC3)c2cccs2)s1.
What is the InChIKey of 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is JQGZTHPIJCJLNC-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c23-18(24)16-4-3-14(29-16)10-21-12-20(26,17-2-1-9-28-17)19(25)27-15-11-22-7-5-13(15)6-8-22/h1-4,9,13,15,21,26H,5-8,10-12H2,(H,23,24)/t15-,20?/m0/s1.
What are the key properties of 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 436.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 154504381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).