(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one

C21H26NO4PS2 — CID 45276446

IUPAC(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(CCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC
InChIInChI=1S/C21H26NO4PS2/c1-3-25-27(24,26-4-2)10-9-22-15-17(13-19-7-5-11-28-19)21(23)18(16-22)14-20-8-6-12-29-20/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b17-13+,18-14+
InChIKeyKVBZTUNXFGFDFU-HBKJEHTGSA-N
MW451.55 g/mol
LogP5.43
Rot. Bonds9

About (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one

(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (PubChem CID 45276446) has the molecular formula C21H26NO4PS2 and a molecular weight of 451.55 g/mol. Its IUPAC name is (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
PubChem CID45276446
Molecular FormulaC21H26NO4PS2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC Name(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(CCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC
InChIInChI=1S/C21H26NO4PS2/c1-3-25-27(24,26-4-2)10-9-22-15-17(13-19-7-5-11-28-19)21(23)18(16-22)14-20-8-6-12-29-20/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b17-13+,18-14+
InChIKeyKVBZTUNXFGFDFU-HBKJEHTGSA-N
XLogP5.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (CID 45276446) is (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is CCOP(=O)(CCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC.
What is the InChIKey of (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The InChIKey is KVBZTUNXFGFDFU-HBKJEHTGSA-N. The full InChI is InChI=1S/C21H26NO4PS2/c1-3-25-27(24,26-4-2)10-9-22-15-17(13-19-7-5-11-28-19)21(23)18(16-22)14-20-8-6-12-29-20/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b17-13+,18-14+.
What are the key properties of (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 45276446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).