ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate

C25H20N2O6S — CID 135675086

IUPACethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccccc1
InChIInChI=1S/C25H20N2O6S/c1-3-32-25(29)22-23(28)21(34-24(22)26-16-7-5-4-6-8-16)14-18-10-12-20(33-18)19-11-9-17(27(30)31)13-15(19)2/h4-14,28H,3H2,1-2H3/b21-14+,26-24-
InChIKeyNWQPEUGFHONFPL-QPVYCHHJSA-N
MW476.51 g/mol
LogP6.36
Rot. Bonds6

About ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135675086) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135675086
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Nameethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccccc1
InChIInChI=1S/C25H20N2O6S/c1-3-32-25(29)22-23(28)21(34-24(22)26-16-7-5-4-6-8-16)14-18-10-12-20(33-18)19-11-9-17(27(30)31)13-15(19)2/h4-14,28H,3H2,1-2H3/b21-14+,26-24-
InChIKeyNWQPEUGFHONFPL-QPVYCHHJSA-N
XLogP6.36
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 56.36
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 (5Z)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135436922
ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120808
ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135447166
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 137120534
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
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135508661
ethyl (5E)-4-hydroxy-5-[(6-methyl-2-pyridinyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135940261

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135675086) is ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is NWQPEUGFHONFPL-QPVYCHHJSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-3-32-25(29)22-23(28)21(34-24(22)26-16-7-5-4-6-8-16)14-18-10-12-20(33-18)19-11-9-17(27(30)31)13-15(19)2/h4-14,28H,3H2,1-2H3/b21-14+,26-24-.
What are the key properties of ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135675086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).