(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one

C10H10BrNO2S — CID 63107138

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CC(O)C1
InChIInChI=1S/C10H10BrNO2S/c11-9-3-1-8(15-9)2-4-10(14)12-5-7(13)6-12/h1-4,7,13H,5-6H2/b4-2+
InChIKeyKFVXVCLNCUNNKT-DUXPYHPUSA-N
MW288.17 g/mol
LogP1.73
Rot. Bonds2

About (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one

(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one (PubChem CID 63107138) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
PubChem CID63107138
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CC(O)C1
InChIInChI=1S/C10H10BrNO2S/c11-9-3-1-8(15-9)2-4-10(14)12-5-7(13)6-12/h1-4,7,13H,5-6H2/b4-2+
InChIKeyKFVXVCLNCUNNKT-DUXPYHPUSA-N
XLogP1.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one (CID 63107138) is (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)N1CC(O)C1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The InChIKey is KFVXVCLNCUNNKT-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-9-3-1-8(15-9)2-4-10(14)12-5-7(13)6-12/h1-4,7,13H,5-6H2/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one has a molecular weight of 288.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 63107138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).