ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate

C29H23N5O6S — CID 2489201

IUPACethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H23N5O6S/c1-2-40-28(37)19-8-12-21(13-9-19)34-26(35)24-7-4-3-6-23(24)25(27(34)36)18-32-20-10-14-22(15-11-20)41(38,39)33-29-30-16-5-17-31-29/h3-18,36H,2H2,1H3,(H,30,31,33)/b32-18+
InChIKeyTUNYZSXVPJFSBO-KCSSXMTESA-N
MW569.60 g/mol
LogP4.21
Rot. Bonds8

About ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate

ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate (PubChem CID 2489201) has the molecular formula C29H23N5O6S and a molecular weight of 569.60 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
PubChem CID2489201
Molecular FormulaC29H23N5O6S
Molecular Weight569.60 g/mol
Exact Mass569.14
IUPAC Nameethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H23N5O6S/c1-2-40-28(37)19-8-12-21(13-9-19)34-26(35)24-7-4-3-6-23(24)25(27(34)36)18-32-20-10-14-22(15-11-20)41(38,39)33-29-30-16-5-17-31-29/h3-18,36H,2H2,1H3,(H,30,31,33)/b32-18+
InChIKeyTUNYZSXVPJFSBO-KCSSXMTESA-N
XLogP4.21
TPSA152.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide
CID 2533951
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 4-[3-hydroxy-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 4852053
ethyl 2-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390128
2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one
CID 2534068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate (CID 2489201) is ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
The InChIKey is TUNYZSXVPJFSBO-KCSSXMTESA-N. The full InChI is InChI=1S/C29H23N5O6S/c1-2-40-28(37)19-8-12-21(13-9-19)34-26(35)24-7-4-3-6-23(24)25(27(34)36)18-32-20-10-14-22(15-11-20)41(38,39)33-29-30-16-5-17-31-29/h3-18,36H,2H2,1H3,(H,30,31,33)/b32-18+.
What are the key properties of ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate has a molecular weight of 569.60 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate is sourced from PubChem (CID 2489201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).