6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C24H18BrNO4S — CID 23060870

IUPAC6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCS(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C24H18BrNO4S/c1-31(30)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyZXMJUYXDXQZHLV-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.91
Rot. Bonds5

About 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060870) has the molecular formula C24H18BrNO4S and a molecular weight of 496.38 g/mol. Its IUPAC name is 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060870
Molecular FormulaC24H18BrNO4S
Molecular Weight496.38 g/mol
Exact Mass495.01
IUPAC Name6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCS(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C24H18BrNO4S/c1-31(30)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyZXMJUYXDXQZHLV-UHFFFAOYSA-N
XLogP4.91
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060808

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060870) is 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is CS(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is ZXMJUYXDXQZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4S/c1-31(30)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 496.38 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).