[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

C22H33NO3S — CID 14985794

IUPAC[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCCC1
InChIInChI=1S/C22H33NO3S/c1-5-23(6-2)16-11-15-21(3,4)26-20(24)22(25,19-14-10-17-27-19)18-12-8-7-9-13-18/h10,14,17-18,25H,5-9,12-13,16H2,1-4H3
InChIKeyIHKYGDAWKLFTMZ-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.18
Rot. Bonds7

About [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 14985794) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID14985794
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCCC1
InChIInChI=1S/C22H33NO3S/c1-5-23(6-2)16-11-15-21(3,4)26-20(24)22(25,19-14-10-17-27-19)18-12-8-7-9-13-18/h10,14,17-18,25H,5-9,12-13,16H2,1-4H3
InChIKeyIHKYGDAWKLFTMZ-UHFFFAOYSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
CID 19817175
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
CID 636417
2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 19817183
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol
CID 7117868
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (CID 14985794) is [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCCC1.
What is the InChIKey of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is IHKYGDAWKLFTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-5-23(6-2)16-11-15-21(3,4)26-20(24)22(25,19-14-10-17-27-19)18-12-8-7-9-13-18/h10,14,17-18,25H,5-9,12-13,16H2,1-4H3.
What are the key properties of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 391.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 14985794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).