(E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

C18H18N2O3S — CID 52945922

IUPAC(E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H18N2O3S/c21-17(10-8-16-9-11-18(24-16)20(22)23)14-4-6-15(7-5-14)19-12-2-1-3-13-19/h4-11H,1-3,12-13H2/b10-8+
InChIKeyAQROUNBXZOGELP-CSKARUKUSA-N
MW342.42 g/mol
LogP4.54
Rot. Bonds5

About (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

(E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 52945922) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID52945922
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H18N2O3S/c21-17(10-8-16-9-11-18(24-16)20(22)23)14-4-6-15(7-5-14)19-12-2-1-3-13-19/h4-11H,1-3,12-13H2/b10-8+
InChIKeyAQROUNBXZOGELP-CSKARUKUSA-N
XLogP4.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 52945922) is (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is AQROUNBXZOGELP-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17(10-8-16-9-11-18(24-16)20(22)23)14-4-6-15(7-5-14)19-12-2-1-3-13-19/h4-11H,1-3,12-13H2/b10-8+.
What are the key properties of (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 342.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrothiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52945922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).