[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate

C19H19FNO2S+ — CID 6987426

IUPAC[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate
SMILESO=C(O[C@@H]1/C(=C/c2ccccc2F)[NH+]2CCC1CC2)c1cccs1
InChIInChI=1S/C19H18FNO2S/c20-15-5-2-1-4-14(15)12-16-18(13-7-9-21(16)10-8-13)23-19(22)17-6-3-11-24-17/h1-6,11-13,18H,7-10H2/p+1/b16-12-/t18-/m0/s1
InChIKeyXEAIMZYXBXPQHV-XOQYZJNISA-O
MW344.43 g/mol
LogP2.76
Rot. Bonds3

About [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate

[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate (PubChem CID 6987426) has the molecular formula C19H19FNO2S+ and a molecular weight of 344.43 g/mol. Its IUPAC name is [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate
PubChem CID6987426
Molecular FormulaC19H19FNO2S+
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate
SMILESO=C(O[C@@H]1/C(=C/c2ccccc2F)[NH+]2CCC1CC2)c1cccs1
InChIInChI=1S/C19H18FNO2S/c20-15-5-2-1-4-14(15)12-16-18(13-7-9-21(16)10-8-13)23-19(22)17-6-3-11-24-17/h1-6,11-13,18H,7-10H2/p+1/b16-12-/t18-/m0/s1
InChIKeyXEAIMZYXBXPQHV-XOQYZJNISA-O
XLogP2.76
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

(2-oxooxolan-3-yl) 2,3-dithiophen-2-ylprop-2-enoate
CID 3626958
[(3R)-2-oxooxolan-3-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2360279
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
benzoyl thiophene-2-carboxylate
CID 174319053
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] thiophene-2-carboxylate
CID 46226661
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 6921141
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417
formyl thiophene-2-carboxylate
CID 22645353
aminomethyl thiophene-2-carboxylate
CID 142796710
[4-(4-fluorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4278815
[1,2-diphenyl-2-(thiophene-2-carbonyloxy)ethenyl] thiophene-2-carboxylate
CID 140844707

Frequently Asked Questions

What is the IUPAC name of [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate?
The IUPAC name of [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate (CID 6987426) is [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate is O=C(O[C@@H]1/C(=C/c2ccccc2F)[NH+]2CCC1CC2)c1cccs1.
What is the InChIKey of [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate?
The InChIKey is XEAIMZYXBXPQHV-XOQYZJNISA-O. The full InChI is InChI=1S/C19H18FNO2S/c20-15-5-2-1-4-14(15)12-16-18(13-7-9-21(16)10-8-13)23-19(22)17-6-3-11-24-17/h1-6,11-13,18H,7-10H2/p+1/b16-12-/t18-/m0/s1.
What are the key properties of [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate?
[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 6987426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).