(3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one

C17H15Br2NOS2 — CID 46505859

IUPAC(3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one
SMILESCCN1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1
InChIInChI=1S/C17H15Br2NOS2/c1-2-20-7-11(3-15-5-13(18)9-22-15)17(21)12(8-20)4-16-6-14(19)10-23-16/h3-6,9-10H,2,7-8H2,1H3/b11-3+,12-4+
InChIKeyUSSGAIAESDOXIF-HMMKTVFPSA-N
MW473.26 g/mol
LogP5.71
Rot. Bonds3

About (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one

(3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one (PubChem CID 46505859) has the molecular formula C17H15Br2NOS2 and a molecular weight of 473.26 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one
PubChem CID46505859
Molecular FormulaC17H15Br2NOS2
Molecular Weight473.26 g/mol
Exact Mass470.90
IUPAC Name(3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one
SMILESCCN1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1
InChIInChI=1S/C17H15Br2NOS2/c1-2-20-7-11(3-15-5-13(18)9-22-15)17(21)12(8-20)4-16-6-14(19)10-23-16/h3-6,9-10H,2,7-8H2,1H3/b11-3+,12-4+
InChIKeyUSSGAIAESDOXIF-HMMKTVFPSA-N
XLogP5.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.26
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one (CID 46505859) is (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one is CCN1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one?
The InChIKey is USSGAIAESDOXIF-HMMKTVFPSA-N. The full InChI is InChI=1S/C17H15Br2NOS2/c1-2-20-7-11(3-15-5-13(18)9-22-15)17(21)12(8-20)4-16-6-14(19)10-23-16/h3-6,9-10H,2,7-8H2,1H3/b11-3+,12-4+.
What are the key properties of (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one has a molecular weight of 473.26 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-bromothiophen-2-yl)methylidene]-1-ethylpiperidin-4-one is sourced from PubChem (CID 46505859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).