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

C19H22NO4PS2 — CID 45276273

IUPAC(3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(OCC)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1
InChIInChI=1S/C19H22NO4PS2/c1-3-23-25(22,24-4-2)20-13-15(11-17-7-5-9-26-17)19(21)16(14-20)12-18-8-6-10-27-18/h5-12H,3-4,13-14H2,1-2H3/b15-11+,16-12+
InChIKeyGKRDKHSKDNDDSM-JOBJLJCHSA-N
MW423.50 g/mol
LogP5.34
Rot. Bonds7

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

(3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (PubChem CID 45276273) has the molecular formula C19H22NO4PS2 and a molecular weight of 423.50 g/mol. Its IUPAC name is (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
PubChem CID45276273
Molecular FormulaC19H22NO4PS2
Molecular Weight423.50 g/mol
Exact Mass423.07
IUPAC Name(3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(OCC)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1
InChIInChI=1S/C19H22NO4PS2/c1-3-23-25(22,24-4-2)20-13-15(11-17-7-5-9-26-17)19(21)16(14-20)12-18-8-6-10-27-18/h5-12H,3-4,13-14H2,1-2H3/b15-11+,16-12+
InChIKeyGKRDKHSKDNDDSM-JOBJLJCHSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (CID 45276273) is (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is CCOP(=O)(OCC)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1.
What is the InChIKey of (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The InChIKey is GKRDKHSKDNDDSM-JOBJLJCHSA-N. The full InChI is InChI=1S/C19H22NO4PS2/c1-3-23-25(22,24-4-2)20-13-15(11-17-7-5-9-26-17)19(21)16(14-20)12-18-8-6-10-27-18/h5-12H,3-4,13-14H2,1-2H3/b15-11+,16-12+.
What are the key properties of (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
(3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one has a molecular weight of 423.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 45276273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).