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

C20H24NO4PS2 — CID 45276445

IUPAC(3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(CN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC
InChIInChI=1S/C20H24NO4PS2/c1-3-24-26(23,25-4-2)15-21-13-16(11-18-7-5-9-27-18)20(22)17(14-21)12-19-8-6-10-28-19/h5-12H,3-4,13-15H2,1-2H3/b16-11+,17-12+
InChIKeySZSUJXULZLVFBT-MAEUFBSDSA-N
MW437.52 g/mol
LogP5.38
Rot. Bonds8

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

(3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (PubChem CID 45276445) has the molecular formula C20H24NO4PS2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
PubChem CID45276445
Molecular FormulaC20H24NO4PS2
Molecular Weight437.52 g/mol
Exact Mass437.09
IUPAC Name(3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(CN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC
InChIInChI=1S/C20H24NO4PS2/c1-3-24-26(23,25-4-2)15-21-13-16(11-18-7-5-9-27-18)20(22)17(14-21)12-19-8-6-10-28-19/h5-12H,3-4,13-15H2,1-2H3/b16-11+,17-12+
InChIKeySZSUJXULZLVFBT-MAEUFBSDSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.38
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-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (CID 45276445) is (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is CCOP(=O)(CN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC.
What is the InChIKey of (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The InChIKey is SZSUJXULZLVFBT-MAEUFBSDSA-N. The full InChI is InChI=1S/C20H24NO4PS2/c1-3-24-26(23,25-4-2)15-21-13-16(11-18-7-5-9-27-18)20(22)17(14-21)12-19-8-6-10-28-19/h5-12H,3-4,13-15H2,1-2H3/b16-11+,17-12+.
What are the key properties of (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
(3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one has a molecular weight of 437.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 45276445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).