[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C28H25O5S+ — CID 169050889

IUPAC[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCC#CC(C)(C)OC(=O)COC(=O)c1ccc(OC)c(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C28H25O5S/c1-5-16-28(2,3)33-26(29)18-32-27(30)19-14-15-22(31-4)25(17-19)34-23-12-8-6-10-20(23)21-11-7-9-13-24(21)34/h6-15,17H,18H2,1-4H3/q+1
InChIKeyZIPUBYYILBRTKG-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.24
Rot. Bonds6

About [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 169050889) has the molecular formula C28H25O5S+ and a molecular weight of 473.57 g/mol. Its IUPAC name is [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID169050889
Molecular FormulaC28H25O5S+
Molecular Weight473.57 g/mol
Exact Mass473.14
IUPAC Name[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCC#CC(C)(C)OC(=O)COC(=O)c1ccc(OC)c(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C28H25O5S/c1-5-16-28(2,3)33-26(29)18-32-27(30)19-14-15-22(31-4)25(17-19)34-23-12-8-6-10-20(23)21-11-7-9-13-24(21)34/h6-15,17H,18H2,1-4H3/q+1
InChIKeyZIPUBYYILBRTKG-UHFFFAOYSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017827
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 43050866
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
naphthalen-1-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 7906497
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
CID 140752749
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903294

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 169050889) is [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is CC#CC(C)(C)OC(=O)COC(=O)c1ccc(OC)c(-[s+]2c3ccccc3c3ccccc32)c1.
What is the InChIKey of [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is ZIPUBYYILBRTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O5S/c1-5-16-28(2,3)33-26(29)18-32-27(30)19-14-15-22(31-4)25(17-19)34-23-12-8-6-10-20(23)21-11-7-9-13-24(21)34/h6-15,17H,18H2,1-4H3/q+1.
What are the key properties of [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 473.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 169050889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).