ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate

C17H23NO4S — CID 67900163

IUPACethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCN1C(=O)CC(c2ccsc2)CC1=O
InChIInChI=1S/C17H23NO4S/c1-3-12(17(21)22-4-2)5-7-18-15(19)9-14(10-16(18)20)13-6-8-23-11-13/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3
InChIKeyVJILRJPNTASLIK-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.96
Rot. Bonds7

About ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate

ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate (PubChem CID 67900163) 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-3-ylpiperidin-1-yl)-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate
PubChem CID67900163
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCN1C(=O)CC(c2ccsc2)CC1=O
InChIInChI=1S/C17H23NO4S/c1-3-12(17(21)22-4-2)5-7-18-15(19)9-14(10-16(18)20)13-6-8-23-11-13/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3
InChIKeyVJILRJPNTASLIK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate?
The IUPAC name of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate (CID 67900163) is ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate.
What is the SMILES notation for ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate?
The canonical SMILES for ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate is CCOC(=O)C(CC)CCN1C(=O)CC(c2ccsc2)CC1=O.
What is the InChIKey of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate?
The InChIKey is VJILRJPNTASLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-12(17(21)22-4-2)5-7-18-15(19)9-14(10-16(18)20)13-6-8-23-11-13/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3.
What are the key properties of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate?
ethyl 4-(2,6-dioxo-4-thiophen-3-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-3-ylpiperidin-1-yl)-2-ethylbutanoate is sourced from PubChem (CID 67900163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).