ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate

C18H17NO3S2 — CID 2391949

IUPACethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIInChI=1S/C18H17NO3S2/c1-2-22-18(21)19-9-15(7-13-3-5-23-11-13)17(20)16(10-19)8-14-4-6-24-12-14/h3-8,11-12H,2,9-10H2,1H3/b15-7+,16-8+
InChIKeyORHPLRJPZLTVTM-BGPOSVGRSA-N
MW359.47 g/mol
LogP4.32
Rot. Bonds3

About ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate

ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate (PubChem CID 2391949) has the molecular formula C18H17NO3S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate
PubChem CID2391949
Molecular FormulaC18H17NO3S2
Molecular Weight359.47 g/mol
Exact Mass359.06
IUPAC Nameethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIInChI=1S/C18H17NO3S2/c1-2-22-18(21)19-9-15(7-13-3-5-23-11-13)17(20)16(10-19)8-14-4-6-24-12-14/h3-8,11-12H,2,9-10H2,1H3/b15-7+,16-8+
InChIKeyORHPLRJPZLTVTM-BGPOSVGRSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate (CID 2391949) is ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate is CCOC(=O)N1C/C(=C\c2ccsc2)C(=O)/C(=C/c2ccsc2)C1.
What is the InChIKey of ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate?
The InChIKey is ORHPLRJPZLTVTM-BGPOSVGRSA-N. The full InChI is InChI=1S/C18H17NO3S2/c1-2-22-18(21)19-9-15(7-13-3-5-23-11-13)17(20)16(10-19)8-14-4-6-24-12-14/h3-8,11-12H,2,9-10H2,1H3/b15-7+,16-8+.
What are the key properties of ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate?
ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5E)-4-oxo-3,5-bis(thiophen-3-ylmethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 2391949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).