ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate

C19H16N2O6S — CID 135447166

IUPACethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(C)o2)S/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6S/c1-3-26-19(23)16-17(22)15(10-14-9-4-11(2)27-14)28-18(16)20-12-5-7-13(8-6-12)21(24)25/h4-10,22H,3H2,1-2H3/b15-10?,20-18-
InChIKeyLXQVWLMAZUQFCX-LFNFIXOOSA-N
MW400.41 g/mol
LogP4.69
Rot. Bonds5

About ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate

ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate (PubChem CID 135447166) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
PubChem CID135447166
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Nameethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(C)o2)S/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6S/c1-3-26-19(23)16-17(22)15(10-14-9-4-11(2)27-14)28-18(16)20-12-5-7-13(8-6-12)21(24)25/h4-10,22H,3H2,1-2H3/b15-10?,20-18-
InChIKeyLXQVWLMAZUQFCX-LFNFIXOOSA-N
XLogP4.69
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135438945
ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135508661
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135492239
ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135675086
ethyl (5Z)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135436922
ethyl (5E)-4-hydroxy-5-[(6-methyl-2-pyridinyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135940261
ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120808
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135510394
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 137170817
ethyl (5E)-2-benzoylimino-4-hydroxy-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 135748897

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate (CID 135447166) is ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(C)o2)S/C1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The InChIKey is LXQVWLMAZUQFCX-LFNFIXOOSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-3-26-19(23)16-17(22)15(10-14-9-4-11(2)27-14)28-18(16)20-12-5-7-13(8-6-12)21(24)25/h4-10,22H,3H2,1-2H3/b15-10?,20-18-.
What are the key properties of ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135447166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).