2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one

C24H19N5O2S — CID 135591186

IUPAC2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/Nc3ncnc4sccc34)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H19N5O2S/c1-14-7-8-20(15(2)11-14)29-23(30)17-6-4-3-5-16(17)19(24(29)31)12-27-28-21-18-9-10-32-22(18)26-13-25-21/h3-13,31H,1-2H3,(H,25,26,28)/b27-12+
InChIKeySRBWPHBARNYPAW-KKMKTNMSSA-N
MW441.52 g/mol
LogP4.76
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one

2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one (PubChem CID 135591186) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one
PubChem CID135591186
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/Nc3ncnc4sccc34)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H19N5O2S/c1-14-7-8-20(15(2)11-14)29-23(30)17-6-4-3-5-16(17)19(24(29)31)12-27-28-21-18-9-10-32-22(18)26-13-25-21/h3-13,31H,1-2H3,(H,25,26,28)/b27-12+
InChIKeySRBWPHBARNYPAW-KKMKTNMSSA-N
XLogP4.76
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
CID 2529597
N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 137227734
2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135608128
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
3-hydroxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709153
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
CID 2437380
3-(2,4-dimethylphenyl)-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]quinazolin-4-one
CID 8984212
N-(2-fluoro-5-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 9441357
6-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 10215659
6-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 5332196

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one (CID 135591186) is 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one is Cc1ccc(-n2c(O)c(/C=N/Nc3ncnc4sccc34)c3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one?
The InChIKey is SRBWPHBARNYPAW-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-14-7-8-20(15(2)11-14)29-23(30)17-6-4-3-5-16(17)19(24(29)31)12-27-28-21-18-9-10-32-22(18)26-13-25-21/h3-13,31H,1-2H3,(H,25,26,28)/b27-12+.
What are the key properties of 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one?
2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one has a molecular weight of 441.52 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one is sourced from PubChem (CID 135591186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).