methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate

C23H23NO6S — CID 135940000

IUPACmethyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C23H23NO6S/c1-13-7-6-8-15(11-13)24-22-18(23(26)30-5)19(25)17(31-22)12-14-9-10-16(27-2)21(29-4)20(14)28-3/h6-12,25H,1-5H3/b17-12+,24-22-
InChIKeyHHVKGTLGWGQGCO-OLRLJGOBSA-N
MW441.51 g/mol
LogP4.82
Rot. Bonds6

About methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate

methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135940000) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135940000
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Namemethyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C23H23NO6S/c1-13-7-6-8-15(11-13)24-22-18(23(26)30-5)19(25)17(31-22)12-14-9-10-16(27-2)21(29-4)20(14)28-3/h6-12,25H,1-5H3/b17-12+,24-22-
InChIKeyHHVKGTLGWGQGCO-OLRLJGOBSA-N
XLogP4.82
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.82
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 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136496
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939922
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 171129386
methyl (5E)-2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135903688
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903706
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136213
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135940000) is methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1cccc(C)c1.
What is the InChIKey of methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is HHVKGTLGWGQGCO-OLRLJGOBSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-13-7-6-8-15(11-13)24-22-18(23(26)30-5)19(25)17(31-22)12-14-9-10-16(27-2)21(29-4)20(14)28-3/h6-12,25H,1-5H3/b17-12+,24-22-.
What are the key properties of methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135940000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).