[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride

C21H32ClNO3S — CID 19817175

IUPAC[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
SMILESCCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCC1.Cl
InChIInChI=1S/C21H31NO3S.ClH/c1-5-22(6-2)15-10-14-20(3,4)25-19(23)21(24,17-11-7-8-12-17)18-13-9-16-26-18;/h9,13,16-17,24H,5-8,11-12,15H2,1-4H3;1H
InChIKeyLFOFHGRCMDCIQU-UHFFFAOYSA-N
MW414.01 g/mol
LogP4.21
Rot. Bonds7

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

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride (PubChem CID 19817175) has the molecular formula C21H32ClNO3S and a molecular weight of 414.01 g/mol. Its IUPAC name is [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride.

Molecular Properties

Compound Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
PubChem CID19817175
Molecular FormulaC21H32ClNO3S
Molecular Weight414.01 g/mol
Exact Mass413.18
IUPAC Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
SMILESCCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCC1.Cl
InChIInChI=1S/C21H31NO3S.ClH/c1-5-22(6-2)15-10-14-20(3,4)25-19(23)21(24,17-11-7-8-12-17)18-13-9-16-26-18;/h9,13,16-17,24H,5-8,11-12,15H2,1-4H3;1H
InChIKeyLFOFHGRCMDCIQU-UHFFFAOYSA-N
XLogP4.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.01
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride with MolForge

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Related Compounds

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 14985794
[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
(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
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
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
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride?
The IUPAC name of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride (CID 19817175) is [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride.
What is the SMILES notation for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride?
The canonical SMILES for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride is CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCC1.Cl.
What is the InChIKey of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride?
The InChIKey is LFOFHGRCMDCIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S.ClH/c1-5-22(6-2)15-10-14-20(3,4)25-19(23)21(24,17-11-7-8-12-17)18-13-9-16-26-18;/h9,13,16-17,24H,5-8,11-12,15H2,1-4H3;1H.
What are the key properties of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride?
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride has a molecular weight of 414.01 g/mol, XLogP of 4.21, 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-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride is sourced from PubChem (CID 19817175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).