3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one

C23H16BrNO3S — CID 15273806

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one
SMILESO=C(CSc1c(O)c2ccccc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrNO3S/c24-16-12-10-15(11-13-16)20(26)14-29-23-21(27)18-8-4-5-9-19(18)22(28)25(23)17-6-2-1-3-7-17/h1-13,27H,14H2
InChIKeySDHIGZLDLDLXOR-UHFFFAOYSA-N
MW466.36 g/mol
LogP5.43
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one

3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 15273806) has the molecular formula C23H16BrNO3S and a molecular weight of 466.36 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one
PubChem CID15273806
Molecular FormulaC23H16BrNO3S
Molecular Weight466.36 g/mol
Exact Mass465.00
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one
SMILESO=C(CSc1c(O)c2ccccc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrNO3S/c24-16-12-10-15(11-13-16)20(26)14-29-23-21(27)18-8-4-5-9-19(18)22(28)25(23)17-6-2-1-3-7-17/h1-13,27H,14H2
InChIKeySDHIGZLDLDLXOR-UHFFFAOYSA-N
XLogP5.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
6-(4-bromophenyl)benzo[d][2]benzazepine-5,7-dione
CID 2177103
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4052973
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
CID 2865024
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one
CID 23996409
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone
CID 2133722
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
4-phenacylsulfanyl-1-phenylquinazolin-2-one
CID 2329465
1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4545110
1-(4-bromophenyl)-2-tritylsulfanylethanone
CID 4063241

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one (CID 15273806) is 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one is O=C(CSc1c(O)c2ccccc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is SDHIGZLDLDLXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO3S/c24-16-12-10-15(11-13-16)20(26)14-29-23-21(27)18-8-4-5-9-19(18)22(28)25(23)17-6-2-1-3-7-17/h1-13,27H,14H2.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one?
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 466.36 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 15273806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).