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

C29H21ClN2O4S — CID 4660119

IUPACethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C29H21ClN2O4S/c1-2-36-29(35)25-22(18-10-4-3-5-11-18)17-37-26(25)31-16-21-19-12-6-7-13-20(19)27(33)32(28(21)34)24-15-9-8-14-23(24)30/h3-17,34H,2H2,1H3
InChIKeyITILLRFVOZDFGM-UHFFFAOYSA-N
MW529.02 g/mol
LogP7.01
Rot. Bonds6

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

ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate (PubChem CID 4660119) has the molecular formula C29H21ClN2O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
PubChem CID4660119
Molecular FormulaC29H21ClN2O4S
Molecular Weight529.02 g/mol
Exact Mass528.09
IUPAC Nameethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C29H21ClN2O4S/c1-2-36-29(35)25-22(18-10-4-3-5-11-18)17-37-26(25)31-16-21-19-12-6-7-13-20(19)27(33)32(28(21)34)24-15-9-8-14-23(24)30/h3-17,34H,2H2,1H3
InChIKeyITILLRFVOZDFGM-UHFFFAOYSA-N
XLogP7.01
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 57.01
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-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate
CID 4838730
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
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)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 135446684
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 137132847
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
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 135681111
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 1244320
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
CID 4107759
ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135458239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate (CID 4660119) is ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ITILLRFVOZDFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O4S/c1-2-36-29(35)25-22(18-10-4-3-5-11-18)17-37-26(25)31-16-21-19-12-6-7-13-20(19)27(33)32(28(21)34)24-15-9-8-14-23(24)30/h3-17,34H,2H2,1H3.
What are the key properties of ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 529.02 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4660119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).