(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one

C16H12N2OS — CID 19541191

IUPAC(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H12N2OS/c19-16(8-7-15-2-1-11-20-15)13-3-5-14(6-4-13)18-10-9-17-12-18/h1-12H/b8-7+
InChIKeyXQTGGJSNLLXIIN-BQYQJAHWSA-N
MW280.35 g/mol
LogP3.83
Rot. Bonds4

About (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 19541191) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID19541191
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H12N2OS/c19-16(8-7-15-2-1-11-20-15)13-3-5-14(6-4-13)18-10-9-17-12-18/h1-12H/b8-7+
InChIKeyXQTGGJSNLLXIIN-BQYQJAHWSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.83
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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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
CID 125485189
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(E)-1-(4-imidazol-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19541207
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19569717
(E)-3-(2-ethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 15944639
(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19569707
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 19541191) is (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XQTGGJSNLLXIIN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-16(8-7-15-2-1-11-20-15)13-3-5-14(6-4-13)18-10-9-17-12-18/h1-12H/b8-7+.
What are the key properties of (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 280.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19541191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).