ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate

C17H23NO4S — CID 23184325

IUPACethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCCCCN1C(=O)CC(c2cccs2)C(C(=O)OCC)C1=O
InChIInChI=1S/C17H23NO4S/c1-3-5-6-9-18-14(19)11-12(13-8-7-10-23-13)15(16(18)20)17(21)22-4-2/h7-8,10,12,15H,3-6,9,11H2,1-2H3
InChIKeyBLKXTIJACLHPIW-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate

ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 23184325) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID23184325
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCCCCN1C(=O)CC(c2cccs2)C(C(=O)OCC)C1=O
InChIInChI=1S/C17H23NO4S/c1-3-5-6-9-18-14(19)11-12(13-8-7-10-23-13)15(16(18)20)17(21)22-4-2/h7-8,10,12,15H,3-6,9,11H2,1-2H3
InChIKeyBLKXTIJACLHPIW-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate (CID 23184325) is ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate is CCCCCN1C(=O)CC(c2cccs2)C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is BLKXTIJACLHPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-5-6-9-18-14(19)11-12(13-8-7-10-23-13)15(16(18)20)17(21)22-4-2/h7-8,10,12,15H,3-6,9,11H2,1-2H3.
What are the key properties of ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate 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 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 23184325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).