(E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C13H18N2OS — CID 2168109

IUPAC(E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCCN1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(16)6-5-12-4-3-11-17-12/h3-6,11H,2,7-10H2,1H3/b6-5+
InChIKeyMQWHDGBMJITHES-AATRIKPKSA-N
MW250.37 g/mol
LogP1.93
Rot. Bonds3

About (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 2168109) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID2168109
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCCN1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(16)6-5-12-4-3-11-17-12/h3-6,11H,2,7-10H2,1H3/b6-5+
InChIKeyMQWHDGBMJITHES-AATRIKPKSA-N
XLogP1.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2413117
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CID 6517685
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CID 2311880
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CID 2826320
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CID 764856
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CID 2167137
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CID 73346583
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 2168109) is (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is CCN1CCN(C(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is MQWHDGBMJITHES-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(16)6-5-12-4-3-11-17-12/h3-6,11H,2,7-10H2,1H3/b6-5+.
What are the key properties of (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 250.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2168109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).