(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

C13H17BrN2O2S — CID 43415604

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCN(CCO)CC1
InChIInChI=1S/C13H17BrN2O2S/c14-12-3-1-11(19-12)2-4-13(18)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2/b4-2+
InChIKeyLOAUXVFGAXWJQO-DUXPYHPUSA-N
MW345.26 g/mol
LogP1.66
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 43415604) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID43415604
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCN(CCO)CC1
InChIInChI=1S/C13H17BrN2O2S/c14-12-3-1-11(19-12)2-4-13(18)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2/b4-2+
InChIKeyLOAUXVFGAXWJQO-DUXPYHPUSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134014589
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 76990237
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8624059
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55904703
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 76858426
(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838114

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 43415604) is (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)N1CCN(CCO)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LOAUXVFGAXWJQO-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-12-3-1-11(19-12)2-4-13(18)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 345.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 43415604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).