methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate

C21H19NO6S — CID 171136350

IUPACmethyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)cc2O)S/C1=N\c1ccccc1OC
InChIInChI=1S/C21H19NO6S/c1-26-13-9-8-12(15(23)11-13)10-17-19(24)18(21(25)28-3)20(29-17)22-14-6-4-5-7-16(14)27-2/h4-11,23-24H,1-3H3/b17-10?,22-20-
InChIKeyCLFMRDXEDAITIP-HENUEUSCSA-N
MW413.45 g/mol
LogP4.21
Rot. Bonds5

About methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate

methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 171136350) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID171136350
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)cc2O)S/C1=N\c1ccccc1OC
InChIInChI=1S/C21H19NO6S/c1-26-13-9-8-12(15(23)11-13)10-17-19(24)18(21(25)28-3)20(29-17)22-14-6-4-5-7-16(14)27-2/h4-11,23-24H,1-3H3/b17-10?,22-20-
InChIKeyCLFMRDXEDAITIP-HENUEUSCSA-N
XLogP4.21
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136213
methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
CID 135416719
methyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136225
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
methyl 4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136048
methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136222
ethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136168
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940129
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate (CID 171136350) is methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(OC)cc2O)S/C1=N\c1ccccc1OC.
What is the InChIKey of methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is CLFMRDXEDAITIP-HENUEUSCSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-26-13-9-8-12(15(23)11-13)10-17-19(24)18(21(25)28-3)20(29-17)22-14-6-4-5-7-16(14)27-2/h4-11,23-24H,1-3H3/b17-10?,22-20-.
What are the key properties of methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).