2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile

C23H17N3O3S — CID 135674658

IUPAC2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3sccc3C#N)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O3S/c1-2-29-17-9-7-16(8-10-17)26-22(27)19-6-4-3-5-18(19)20(23(26)28)14-25-21-15(13-24)11-12-30-21/h3-12,14,28H,2H2,1H3/b25-14+
InChIKeyAQAZUEIASFJRAF-AFUMVMLFSA-N
MW415.47 g/mol
LogP4.78
Rot. Bonds5

About 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile

2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile (PubChem CID 135674658) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
PubChem CID135674658
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3sccc3C#N)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O3S/c1-2-29-17-9-7-16(8-10-17)26-22(27)19-6-4-3-5-18(19)20(23(26)28)14-25-21-15(13-24)11-12-30-21/h3-12,14,28H,2H2,1H3/b25-14+
InChIKeyAQAZUEIASFJRAF-AFUMVMLFSA-N
XLogP4.78
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 137132847
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135600533
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 136772634
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2542666

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile (CID 135674658) is 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile is CCOc1ccc(-n2c(O)c(/C=N/c3sccc3C#N)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
The InChIKey is AQAZUEIASFJRAF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-2-29-17-9-7-16(8-10-17)26-22(27)19-6-4-3-5-18(19)20(23(26)28)14-25-21-15(13-24)11-12-30-21/h3-12,14,28H,2H2,1H3/b25-14+.
What are the key properties of 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile?
2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile has a molecular weight of 415.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile is sourced from PubChem (CID 135674658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).