(2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one

C13H9BrO2S — CID 19569617

IUPAC(2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccco1)c1cc(Br)cs1
InChIInChI=1S/C13H9BrO2S/c14-10-8-13(17-9-10)12(15)6-2-1-4-11-5-3-7-16-11/h1-9H/b4-1+,6-2+
InChIKeyBRKQZYIBVPHXCJ-NKZTZDQQSA-N
MW309.18 g/mol
LogP4.56
Rot. Bonds4

About (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one

(2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one (PubChem CID 19569617) has the molecular formula C13H9BrO2S and a molecular weight of 309.18 g/mol. Its IUPAC name is (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one
PubChem CID19569617
Molecular FormulaC13H9BrO2S
Molecular Weight309.18 g/mol
Exact Mass307.95
IUPAC Name(2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccco1)c1cc(Br)cs1
InChIInChI=1S/C13H9BrO2S/c14-10-8-13(17-9-10)12(15)6-2-1-4-11-5-3-7-16-11/h1-9H/b4-1+,6-2+
InChIKeyBRKQZYIBVPHXCJ-NKZTZDQQSA-N
XLogP4.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one (CID 19569617) is (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccco1)c1cc(Br)cs1.
What is the InChIKey of (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one?
The InChIKey is BRKQZYIBVPHXCJ-NKZTZDQQSA-N. The full InChI is InChI=1S/C13H9BrO2S/c14-10-8-13(17-9-10)12(15)6-2-1-4-11-5-3-7-16-11/h1-9H/b4-1+,6-2+.
What are the key properties of (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one?
(2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one has a molecular weight of 309.18 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(4-bromothiophen-2-yl)-5-(furan-2-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 19569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).