2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate

C17H25NO3S — CID 27275

IUPAC2-(diethylamino)ethyl 2-cyclopent-2-en-1-yl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCCN(CC)CCOC(=O)C(C1CCC=C1)(C2=CC=CS2)O
InChIInChI=1S/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3
InChIKeyHBARBPQISBWYCG-UHFFFAOYSA-N
MW323.50 g/mol
LogP2.80
Rot. Bonds9

About 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate

2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate (PubChem CID 27275) has the molecular formula C17H25NO3S and a molecular weight of 323.50 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-cyclopent-2-en-1-yl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate
PubChem CID27275
Molecular FormulaC17H25NO3S
Molecular Weight323.50 g/mol
Exact Mass323.16
IUPAC Name2-(diethylamino)ethyl 2-cyclopent-2-en-1-yl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCCN(CC)CCOC(=O)C(C1CCC=C1)(C2=CC=CS2)O
InChIInChI=1S/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3
InChIKeyHBARBPQISBWYCG-UHFFFAOYSA-N
XLogP2.80
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity397

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Penthienate
CID 6067
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-cyclopentyl(hydroxy)2-thienylacetate
CID 44232931
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-cyclopentyl(hydroxy)2-thienylacetate
CID 44236099
Penthienate Bromide
CID 6066
Heteronium Bromide
CID 13964
Ethanaminium, N,N-diethyl-2-((2-hydroxy-2-phenyl-2-(2-thienyl)acetyl)oxy)-N-methyl-, bromide (1:1)
CID 71891
2-(Diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 24846938
2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride
CID 198920
1-Methylpiperidin-3-yl hydroxy(phenyl)(thiophen-2-yl)acetate
CID 37493
2-Thiopheneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 160713
(+)-2-alpha-Tropan-2-ol, (-)-2-cyclohexyl-2-(2-thienyl)glycolate
CID 3049096
(+)-2-alpha-Tropan-2-ol, (+)-2-cyclohexyl-2-(2-thienyl)glycolate
CID 3049097

Frequently Asked Questions

What is the IUPAC name of 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate?
The IUPAC name of 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate (CID 27275) is 2-(diethylamino)ethyl 2-cyclopent-2-en-1-yl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate?
The canonical SMILES for 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate is CCN(CC)CCOC(=O)C(C1CCC=C1)(C2=CC=CS2)O.
What is the InChIKey of 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate?
The InChIKey is HBARBPQISBWYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3.
What are the key properties of 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate?
2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate has a molecular weight of 323.50 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate is sourced from PubChem (CID 27275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).