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

C17H19BrN2OS2 — CID 56798809

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C17H19BrN2OS2/c18-16-5-3-15(23-16)4-6-17(21)20-11-9-19(10-12-20)8-7-14-2-1-13-22-14/h1-6,13H,7-12H2/b6-4+
InChIKeyDIJMRTIXROJKRW-GQCTYLIASA-N
MW411.39 g/mol
LogP3.97
Rot. Bonds5

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

(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 56798809) has the molecular formula C17H19BrN2OS2 and a molecular weight of 411.39 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID56798809
Molecular FormulaC17H19BrN2OS2
Molecular Weight411.39 g/mol
Exact Mass410.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C17H19BrN2OS2/c18-16-5-3-15(23-16)4-6-17(21)20-11-9-19(10-12-20)8-7-14-2-1-13-22-14/h1-6,13H,7-12H2/b6-4+
InChIKeyDIJMRTIXROJKRW-GQCTYLIASA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 56798809) is (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DIJMRTIXROJKRW-GQCTYLIASA-N. The full InChI is InChI=1S/C17H19BrN2OS2/c18-16-5-3-15(23-16)4-6-17(21)20-11-9-19(10-12-20)8-7-14-2-1-13-22-14/h1-6,13H,7-12H2/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 411.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 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-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56798809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).