3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

C20H23N2O3S+ — CID 87437446

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESCc1n(CCCOC(=O)C(O)(c2ccccc2)c2cccs2)cc[n+]1C
InChIInChI=1S/C20H23N2O3S/c1-16-21(2)12-13-22(16)11-7-14-25-19(23)20(24,18-10-6-15-26-18)17-8-4-3-5-9-17/h3-6,8-10,12-13,15,24H,7,11,14H2,1-2H3/q+1
InChIKeyCPOVOXYLKYNLPE-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.55
Rot. Bonds7

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (PubChem CID 87437446) has the molecular formula C20H23N2O3S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
PubChem CID87437446
Molecular FormulaC20H23N2O3S+
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESCc1n(CCCOC(=O)C(O)(c2ccccc2)c2cccs2)cc[n+]1C
InChIInChI=1S/C20H23N2O3S/c1-16-21(2)12-13-22(16)11-7-14-25-19(23)20(24,18-10-6-15-26-18)17-8-4-3-5-9-17/h3-6,8-10,12-13,15,24H,7,11,14H2,1-2H3/q+1
InChIKeyCPOVOXYLKYNLPE-UHFFFAOYSA-N
XLogP2.55
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 87436589
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 57434272
3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 25002905
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
8-(2,2-dimethylbutanoyloxy)octyl 2,2-dimethylbutanoate;3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;tetraphenylboranuide
CID 91009284
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 57434267
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
3-(4-methylpiperazin-1-yl)propyl 2-hydroxy-2-(2-methylphenyl)-2-phenylacetate
CID 134094564
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
CID 57452772

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (CID 87437446) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is Cc1n(CCCOC(=O)C(O)(c2ccccc2)c2cccs2)cc[n+]1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The InChIKey is CPOVOXYLKYNLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O3S/c1-16-21(2)12-13-22(16)11-7-14-25-19(23)20(24,18-10-6-15-26-18)17-8-4-3-5-9-17/h3-6,8-10,12-13,15,24H,7,11,14H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate has a molecular weight of 371.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is sourced from PubChem (CID 87437446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).