methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

C22H18N2O5S — CID 135940075

IUPACmethyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cccc(C#N)c2)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H18N2O5S/c1-27-16-8-7-15(11-17(16)28-2)24-21-19(22(26)29-3)20(25)18(30-21)10-13-5-4-6-14(9-13)12-23/h4-11,25H,1-3H3/b18-10+,24-21-
InChIKeyGSYTTZOESCNSMF-BGGVIUSWSA-N
MW422.46 g/mol
LogP4.38
Rot. Bonds5

About methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135940075) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135940075
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Namemethyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cccc(C#N)c2)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H18N2O5S/c1-27-16-8-7-15(11-17(16)28-2)24-21-19(22(26)29-3)20(25)18(30-21)10-13-5-4-6-14(9-13)12-23/h4-11,25H,1-3H3/b18-10+,24-21-
InChIKeyGSYTTZOESCNSMF-BGGVIUSWSA-N
XLogP4.38
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136250
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903704
ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940404
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 146160793
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940091
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135940075) is methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2cccc(C#N)c2)S/C1=N\c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is GSYTTZOESCNSMF-BGGVIUSWSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-27-16-8-7-15(11-17(16)28-2)24-21-19(22(26)29-3)20(25)18(30-21)10-13-5-4-6-14(9-13)12-23/h4-11,25H,1-3H3/b18-10+,24-21-.
What are the key properties of methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135940075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).