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

C23H20BrNOS — CID 70008328

IUPAC1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
SMILESCSc1ccc(C(CC=Cc2ccccc2)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
InChIKeyOKTJIRVZNVWYAW-UHFFFAOYSA-N
MW438.39 g/mol
LogP6.64
Rot. Bonds7

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

1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one (PubChem CID 70008328) has the molecular formula C23H20BrNOS and a molecular weight of 438.39 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
PubChem CID70008328
Molecular FormulaC23H20BrNOS
Molecular Weight438.39 g/mol
Exact Mass437.04
IUPAC Name1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
SMILESCSc1ccc(C(CC=Cc2ccccc2)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
InChIKeyOKTJIRVZNVWYAW-UHFFFAOYSA-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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Related Compounds

3-Bromo-5-(4-methylbenzoyl)pyridine
CID 2055944
2-(5-Bromo-pyridin-3-yl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10500696
(5-Bromo-pyridin-3-yl)-(4-ethyl-phenyl)-methanone
CID 3089187
1-(4-Methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
(5-Bromopyridin-3-yl)(phenyl)methanone
CID 796643
1-(6-Methylpyridin-3-yl)-2-(4-(methylthio)phenyl)ethanone
CID 10131325
[4-(Methylthio)phenyl][1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 16187323
1-(4-Bromophenyl)-2-(pyridin-2-ylthio)ethanone
CID 765948
Propenone, 1-(4-bromophenyl)-3-(2-pyridylthio)-
CID 5372252
[[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 10189860
Methanone, (3-fluorophenyl)[2-[4-(methylthio)phenyl]-3-pyridinyl]-
CID 11393131
(E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
CID 18510208

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one (CID 70008328) is 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one is CSc1ccc(C(CC=Cc2ccccc2)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The InChIKey is OKTJIRVZNVWYAW-UHFFFAOYSA-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.
What are the key properties of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
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 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one is sourced from PubChem (CID 70008328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).