ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

C19H16N2O3S — CID 135435532

IUPACethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccn2)S/C1=N\c1ccccc1
InChIInChI=1S/C19H16N2O3S/c1-2-24-19(23)16-17(22)15(12-14-10-6-7-11-20-14)25-18(16)21-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3/b15-12?,21-18-
InChIKeyFFAFWKCKDUPPAV-MEQFLNTFSA-N
MW352.42 g/mol
LogP4.27
Rot. Bonds4

About ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (PubChem CID 135435532) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
PubChem CID135435532
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Nameethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccn2)S/C1=N\c1ccccc1
InChIInChI=1S/C19H16N2O3S/c1-2-24-19(23)16-17(22)15(12-14-10-6-7-11-20-14)25-18(16)21-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3/b15-12?,21-18-
InChIKeyFFAFWKCKDUPPAV-MEQFLNTFSA-N
XLogP4.27
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136388
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135939921
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137120548
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (CID 135435532) is ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccccn2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is FFAFWKCKDUPPAV-MEQFLNTFSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-24-19(23)16-17(22)15(12-14-10-6-7-11-20-14)25-18(16)21-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3/b15-12?,21-18-.
What are the key properties of ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 135435532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).