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

C12H14BrNO2S — CID 43415750

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCCC(O)C1
InChIInChI=1S/C12H14BrNO2S/c13-11-5-3-10(17-11)4-6-12(16)14-7-1-2-9(15)8-14/h3-6,9,15H,1-2,7-8H2/b6-4+
InChIKeyUUEPNKCREBWAEE-GQCTYLIASA-N
MW316.22 g/mol
LogP2.51
Rot. Bonds2

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

(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 43415750) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID43415750
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCCC(O)C1
InChIInChI=1S/C12H14BrNO2S/c13-11-5-3-10(17-11)4-6-12(16)14-7-1-2-9(15)8-14/h3-6,9,15H,1-2,7-8H2/b6-4+
InChIKeyUUEPNKCREBWAEE-GQCTYLIASA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.51
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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Related Compounds

1-[(5-Bromothiophen-2-yl)methyl]piperidin-3-ol
CID 3787283
(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103857353
(E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 107483004
3-(5-Bromothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 68535080
(3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-3-ol
CID 24905067
(3R)-1-[(5-bromothiophen-2-yl)methyl]piperidin-3-ol
CID 24905071
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238998
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388713
(5-Bromothiophen-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390773
(4,5-Dibromothiophen-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390810
(5-Bromothiophen-2-yl)(4-hydroxypiperidin-1-yl)methanone
CID 43391818
1-(3-Hydroxypiperidin-1-yl)-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 43393862

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 43415750) is (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)N1CCCC(O)C1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is UUEPNKCREBWAEE-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-11-5-3-10(17-11)4-6-12(16)14-7-1-2-9(15)8-14/h3-6,9,15H,1-2,7-8H2/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 316.22 g/mol, XLogP of 2.51, 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-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 43415750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).