ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate

C23H23NO7S — CID 135940404

IUPACethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23NO7S/c1-5-31-23(27)19-21(26)18(11-13-7-6-8-16(29-3)20(13)25)32-22(19)24-14-9-10-15(28-2)17(12-14)30-4/h6-12,25-26H,5H2,1-4H3/b18-11+,24-22-
InChIKeyNCQXPKRJOLAUQM-DLIIZKKJSA-N
MW457.50 g/mol
LogP4.61
Rot. Bonds7

About ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135940404) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135940404
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Nameethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23NO7S/c1-5-31-23(27)19-21(26)18(11-13-7-6-8-16(29-3)20(13)25)32-22(19)24-14-9-10-15(28-2)17(12-14)30-4/h6-12,25-26H,5H2,1-4H3/b18-11+,24-22-
InChIKeyNCQXPKRJOLAUQM-DLIIZKKJSA-N
XLogP4.61
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135510394
ethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136168
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940276
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136325
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135643562

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135940404) is ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is NCQXPKRJOLAUQM-DLIIZKKJSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-5-31-23(27)19-21(26)18(11-13-7-6-8-16(29-3)20(13)25)32-22(19)24-14-9-10-15(28-2)17(12-14)30-4/h6-12,25-26H,5H2,1-4H3/b18-11+,24-22-.
What are the key properties of ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135940404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).