ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate

C27H26N2O4S — CID 5235496

IUPACethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)sc(C)c1C
InChIInChI=1S/C27H26N2O4S/c1-6-33-27(32)23-17(4)18(5)34-24(23)28-14-21-19-9-7-8-10-20(19)25(30)29(26(21)31)22-12-11-15(2)13-16(22)3/h7-14,31H,6H2,1-5H3
InChIKeyKVHKJGKHBVDLOX-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.92
Rot. Bonds5

About ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 5235496) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID5235496
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Nameethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)sc(C)c1C
InChIInChI=1S/C27H26N2O4S/c1-6-33-27(32)23-17(4)18(5)34-24(23)28-14-21-19-9-7-8-10-20(19)25(30)29(26(21)31)22-12-11-15(2)13-16(22)3/h7-14,31H,6H2,1-5H3
InChIKeyKVHKJGKHBVDLOX-UHFFFAOYSA-N
XLogP5.92
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
ethyl (6S)-2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136772629
4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
CID 2529597
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135488524
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 2-[3-hydroxy-4-[(2-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390028
ethyl 2-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390128
ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate (CID 5235496) is ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KVHKJGKHBVDLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-6-33-27(32)23-17(4)18(5)34-24(23)28-14-21-19-9-7-8-10-20(19)25(30)29(26(21)31)22-12-11-15(2)13-16(22)3/h7-14,31H,6H2,1-5H3.
What are the key properties of ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 5235496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).