ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate

C31H25ClN2O6S — CID 4838730

IUPACethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1N=Cc1c(O)n(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C31H25ClN2O6S/c1-4-40-31(37)27-23(20-10-7-8-12-24(20)32)17-41-28(27)33-16-22-19-9-5-6-11-21(19)29(35)34(30(22)36)18-13-14-25(38-2)26(15-18)39-3/h5-17,36H,4H2,1-3H3
InChIKeyFZAMZNJJDSREME-UHFFFAOYSA-N
MW589.07 g/mol
LogP7.02
Rot. Bonds8

About ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate (PubChem CID 4838730) has the molecular formula C31H25ClN2O6S and a molecular weight of 589.07 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate
PubChem CID4838730
Molecular FormulaC31H25ClN2O6S
Molecular Weight589.07 g/mol
Exact Mass588.11
IUPAC Nameethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1N=Cc1c(O)n(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C31H25ClN2O6S/c1-4-40-31(37)27-23(20-10-7-8-12-24(20)32)17-41-28(27)33-16-22-19-9-5-6-11-21(19)29(35)34(30(22)36)18-13-14-25(38-2)26(15-18)39-3/h5-17,36H,4H2,1-3H3
InChIKeyFZAMZNJJDSREME-UHFFFAOYSA-N
XLogP7.02
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
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
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 3291751
4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2542551
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 1244320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate (CID 4838730) is ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1N=Cc1c(O)n(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate?
The InChIKey is FZAMZNJJDSREME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O6S/c1-4-40-31(37)27-23(20-10-7-8-12-24(20)32)17-41-28(27)33-16-22-19-9-5-6-11-21(19)29(35)34(30(22)36)18-13-14-25(38-2)26(15-18)39-3/h5-17,36H,4H2,1-3H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate has a molecular weight of 589.07 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 4838730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).