(E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one

C23H20BrNOS — CID 18510272

IUPAC(E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
SMILESCSc1ccc(C(C/C=C/c2ccccc2)C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C23H20BrNOS/c1-27-21-12-10-18(11-13-21)22(9-5-8-17-6-3-2-4-7-17)23(26)19-14-20(24)16-25-15-19/h2-8,10-16,22H,9H2,1H3/b8-5+
InChIKeyOKTJIRVZNVWYAW-VMPITWQZSA-N
MW438.39 g/mol
LogP6.64
Rot. Bonds7

About (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one

(E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one (PubChem CID 18510272) has the molecular formula C23H20BrNOS and a molecular weight of 438.39 g/mol. Its IUPAC name is (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
PubChem CID18510272
Molecular FormulaC23H20BrNOS
Molecular Weight438.39 g/mol
Exact Mass437.04
IUPAC Name(E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
SMILESCSc1ccc(C(C/C=C/c2ccccc2)C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C23H20BrNOS/c1-27-21-12-10-18(11-13-21)22(9-5-8-17-6-3-2-4-7-17)23(26)19-14-20(24)16-25-15-19/h2-8,10-16,22H,9H2,1H3/b8-5+
InChIKeyOKTJIRVZNVWYAW-VMPITWQZSA-N
XLogP6.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The IUPAC name of (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one (CID 18510272) is (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one is CSc1ccc(C(C/C=C/c2ccccc2)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The InChIKey is OKTJIRVZNVWYAW-VMPITWQZSA-N. The full InChI is InChI=1S/C23H20BrNOS/c1-27-21-12-10-18(11-13-21)22(9-5-8-17-6-3-2-4-7-17)23(26)19-14-20(24)16-25-15-19/h2-8,10-16,22H,9H2,1H3/b8-5+.
What are the key properties of (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
(E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one has a molecular weight of 438.39 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one is sourced from PubChem (CID 18510272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).