ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate

C17H23NO4S — CID 67899571

IUPACethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCN1C(=O)CC(c2cccs2)CC1=O
InChIInChI=1S/C17H23NO4S/c1-3-12(17(21)22-4-2)7-8-18-15(19)10-13(11-16(18)20)14-6-5-9-23-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3
InChIKeyHTZMOTNHVPUWQK-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.96
Rot. Bonds7

About ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate

ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate (PubChem CID 67899571) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate
PubChem CID67899571
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCN1C(=O)CC(c2cccs2)CC1=O
InChIInChI=1S/C17H23NO4S/c1-3-12(17(21)22-4-2)7-8-18-15(19)10-13(11-16(18)20)14-6-5-9-23-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3
InChIKeyHTZMOTNHVPUWQK-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester
CID 670001
ethyl 1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxylate
CID 2326411
methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
CID 90679944
methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
CID 90679945
Ethyl 1-[1-(thiophen-2-yl)cyclopentanecarbonyl]piperidine-4-carboxylate
CID 42435336
Ethyl 4-oxo-4-(4-(2-(thiophen-2-yl)cyclopropanecarbonyl)piperazin-1-yl)butanoate
CID 45587995
Ethyl 4-(2-(thiophen-2-yl)cyclopropanecarbonyl)piperazine-1-carboxylate
CID 45588024
5-Oxo-5-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-(thiophen-2-yl)pentanoic acid
CID 71798263
(S)-5-morpholino-5-oxo-3-(2-thienyl)valeric acid
CID 94703343
4-Morpholin-4-yl-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid
CID 72829185
ethyl 1-(4-(thiophen-2-yl)tetrahydro-2H-pyran-4-carbonyl)piperidine-4-carboxylate
CID 7243495
methyl 1-{[4-(2-thienyl)tetrahydro-2H-pyran-4-yl]carbonyl}-4-piperidinecarboxylate
CID 7243501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate?
The IUPAC name of ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate (CID 67899571) is ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate.
What is the SMILES notation for ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate?
The canonical SMILES for ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate is CCOC(=O)C(CC)CCN1C(=O)CC(c2cccs2)CC1=O.
What is the InChIKey of ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate?
The InChIKey is HTZMOTNHVPUWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-12(17(21)22-4-2)7-8-18-15(19)10-13(11-16(18)20)14-6-5-9-23-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate?
ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate has a molecular weight of 337.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate is sourced from PubChem (CID 67899571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).