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

C23H23NO6S — CID 135940312

IUPACethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(OC)cc2OC)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C23H23NO6S/c1-5-30-23(26)20-21(25)19(11-14-9-10-17(28-3)13-18(14)29-4)31-22(20)24-15-7-6-8-16(12-15)27-2/h6-13,25H,5H2,1-4H3/b19-11+,24-22-
InChIKeyVBSKCKKSRLBPLE-MSBDOUPJSA-N
MW441.51 g/mol
LogP4.91
Rot. Bonds7

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

ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 135940312) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID135940312
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Nameethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(OC)cc2OC)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C23H23NO6S/c1-5-30-23(26)20-21(25)19(11-14-9-10-17(28-3)13-18(14)29-4)31-22(20)24-15-7-6-8-16(12-15)27-2/h6-13,25H,5H2,1-4H3/b19-11+,24-22-
InChIKeyVBSKCKKSRLBPLE-MSBDOUPJSA-N
XLogP4.91
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.91
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

ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
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 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136168
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121033
ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136162
ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940404
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate (CID 135940312) is ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(OC)cc2OC)S/C1=N\c1cccc(OC)c1.
What is the InChIKey of ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is VBSKCKKSRLBPLE-MSBDOUPJSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-5-30-23(26)20-21(25)19(11-14-9-10-17(28-3)13-18(14)29-4)31-22(20)24-15-7-6-8-16(12-15)27-2/h6-13,25H,5H2,1-4H3/b19-11+,24-22-.
What are the key properties of ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate?
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135940312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).