methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

C20H18N2O5S — CID 171136250

IUPACmethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccccn2)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H18N2O5S/c1-25-14-8-7-13(10-15(14)26-2)22-19-17(20(24)27-3)18(23)16(28-19)11-12-6-4-5-9-21-12/h4-11,23H,1-3H3/b16-11?,22-19-
InChIKeyIYPBTHKARQRTAD-CMXVFSGJSA-N
MW398.44 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (PubChem CID 171136250) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
PubChem CID171136250
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccccn2)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H18N2O5S/c1-25-14-8-7-13(10-15(14)26-2)22-19-17(20(24)27-3)18(23)16(28-19)11-12-6-4-5-9-21-12/h4-11,23H,1-3H3/b16-11?,22-19-
InChIKeyIYPBTHKARQRTAD-CMXVFSGJSA-N
XLogP3.90
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.90
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 (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135939921
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532
methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940075
ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940404
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
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
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136388
ethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136168

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (CID 171136250) is methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccccn2)S/C1=N\c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is IYPBTHKARQRTAD-CMXVFSGJSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-25-14-8-7-13(10-15(14)26-2)22-19-17(20(24)27-3)18(23)16(28-19)11-12-6-4-5-9-21-12/h4-11,23H,1-3H3/b16-11?,22-19-.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 171136250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).