3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

C23H28N2O3S — CID 25002905

IUPAC3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESCC1N(CCCOC(=O)C(O)(c2ccccc2)c2cccs2)C=CN1CC1CC1
InChIInChI=1S/C23H28N2O3S/c1-18-24(13-14-25(18)17-19-10-11-19)12-6-15-28-22(26)23(27,21-9-5-16-29-21)20-7-3-2-4-8-20/h2-5,7-9,13-14,16,18-19,27H,6,10-12,15,17H2,1H3
InChIKeyOFXACAIPUKWRLM-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.76
Rot. Bonds9

About 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (PubChem CID 25002905) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
PubChem CID25002905
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESCC1N(CCCOC(=O)C(O)(c2ccccc2)c2cccs2)C=CN1CC1CC1
InChIInChI=1S/C23H28N2O3S/c1-18-24(13-14-25(18)17-19-10-11-19)12-6-15-28-22(26)23(27,21-9-5-16-29-21)20-7-3-2-4-8-20/h2-5,7-9,13-14,16,18-19,27H,6,10-12,15,17H2,1H3
InChIKeyOFXACAIPUKWRLM-UHFFFAOYSA-N
XLogP3.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 87437446
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
CID 134109617
3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 87436589
3-(4-methylpiperazin-1-yl)propyl 2-hydroxy-2-(2-methylphenyl)-2-phenylacetate
CID 134094564
(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid
CID 69325181
2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 57434267
[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 158182111
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277105

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The IUPAC name of 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (CID 25002905) is 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.
What is the SMILES notation for 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The canonical SMILES for 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is CC1N(CCCOC(=O)C(O)(c2ccccc2)c2cccs2)C=CN1CC1CC1.
What is the InChIKey of 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The InChIKey is OFXACAIPUKWRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-18-24(13-14-25(18)17-19-10-11-19)12-6-15-28-22(26)23(27,21-9-5-16-29-21)20-7-3-2-4-8-20/h2-5,7-9,13-14,16,18-19,27H,6,10-12,15,17H2,1H3.
What are the key properties of 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate has a molecular weight of 412.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is sourced from PubChem (CID 25002905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).