ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C23H20BrNO6S — CID 136715530

IUPACethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H20BrNO6S/c1-4-31-23(28)19-20(26)18(11-14-10-15(24)17(30-3)12-16(14)29-2)32-22(19)25-21(27)13-8-6-5-7-9-13/h5-12,26H,4H2,1-3H3/b18-11+,25-22-
InChIKeyOUVKCBCSDHZEDV-ALBOWHDUSA-N
MW518.39 g/mol
LogP5.17
Rot. Bonds6

About ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 136715530) has the molecular formula C23H20BrNO6S and a molecular weight of 518.39 g/mol. Its IUPAC name is ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID136715530
Molecular FormulaC23H20BrNO6S
Molecular Weight518.39 g/mol
Exact Mass517.02
IUPAC Nameethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H20BrNO6S/c1-4-31-23(28)19-20(26)18(11-14-10-15(24)17(30-3)12-16(14)29-2)32-22(19)25-21(27)13-8-6-5-7-9-13/h5-12,26H,4H2,1-3H3/b18-11+,25-22-
InChIKeyOUVKCBCSDHZEDV-ALBOWHDUSA-N
XLogP5.17
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 55.17
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

ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137792
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170438
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170993
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135498874
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170663
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5E)-2-benzoylimino-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135781858

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 136715530) is ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is OUVKCBCSDHZEDV-ALBOWHDUSA-N. The full InChI is InChI=1S/C23H20BrNO6S/c1-4-31-23(28)19-20(26)18(11-14-10-15(24)17(30-3)12-16(14)29-2)32-22(19)25-21(27)13-8-6-5-7-9-13/h5-12,26H,4H2,1-3H3/b18-11+,25-22-.
What are the key properties of ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 518.39 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 136715530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).