2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide

C21H16INS — CID 46906802

IUPAC2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide
SMILESC(=C/c1cc(-c2ccccc2)cs1)\c1ccc2ccccc2n1.I
InChIInChI=1S/C21H15NS.HI/c1-2-6-16(7-3-1)18-14-20(23-15-18)13-12-19-11-10-17-8-4-5-9-21(17)22-19;/h1-15H;1H/b13-12+;
InChIKeyXYKJKUMYFOQJFZ-UEIGIMKUSA-N
MW441.34 g/mol
LogP6.75
Rot. Bonds3

About 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide

2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide (PubChem CID 46906802) has the molecular formula C21H16INS and a molecular weight of 441.34 g/mol. Its IUPAC name is 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide.

Molecular Properties

Compound Name2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide
PubChem CID46906802
Molecular FormulaC21H16INS
Molecular Weight441.34 g/mol
Exact Mass441.00
IUPAC Name2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide
SMILESC(=C/c1cc(-c2ccccc2)cs1)\c1ccc2ccccc2n1.I
InChIInChI=1S/C21H15NS.HI/c1-2-6-16(7-3-1)18-14-20(23-15-18)13-12-19-11-10-17-8-4-5-9-21(17)22-19;/h1-15H;1H/b13-12+;
InChIKeyXYKJKUMYFOQJFZ-UEIGIMKUSA-N
XLogP6.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide?
The IUPAC name of 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide (CID 46906802) is 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide.
What is the SMILES notation for 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide?
The canonical SMILES for 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide is C(=C/c1cc(-c2ccccc2)cs1)\c1ccc2ccccc2n1.I.
What is the InChIKey of 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide?
The InChIKey is XYKJKUMYFOQJFZ-UEIGIMKUSA-N. The full InChI is InChI=1S/C21H15NS.HI/c1-2-6-16(7-3-1)18-14-20(23-15-18)13-12-19-11-10-17-8-4-5-9-21(17)22-19;/h1-15H;1H/b13-12+;.
What are the key properties of 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide?
2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide has a molecular weight of 441.34 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide is sourced from PubChem (CID 46906802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).