ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

C23H23N3O6S — CID 137085790

IUPACethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\C(=O)CC
InChIInChI=1S/C23H23N3O6S/c1-5-19(27)24-22-20(23(29)32-6-2)21(28)18(33-22)12-15-11-13(3)25(14(15)4)16-7-9-17(10-8-16)26(30)31/h7-12,28H,5-6H2,1-4H3/b18-12-,24-22-
InChIKeyAXMHBVHIKUBXBG-MBRGSNNOSA-N
MW469.52 g/mol
LogP4.80
Rot. Bonds6

About ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137085790) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137085790
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Nameethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\C(=O)CC
InChIInChI=1S/C23H23N3O6S/c1-5-19(27)24-22-20(23(29)32-6-2)21(28)18(33-22)12-15-11-13(3)25(14(15)4)16-7-9-17(10-8-16)26(30)31/h7-12,28H,5-6H2,1-4H3/b18-12-,24-22-
InChIKeyAXMHBVHIKUBXBG-MBRGSNNOSA-N
XLogP4.80
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171103
ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027220
ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135464812
ethyl (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135708665
ethyl (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135458249
ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137131126
ethyl 5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135507147
ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137130860
ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137065384
ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 137131095
ethyl (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027379
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137126924

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137085790) is ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is AXMHBVHIKUBXBG-MBRGSNNOSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-5-19(27)24-22-20(23(29)32-6-2)21(28)18(33-22)12-15-11-13(3)25(14(15)4)16-7-9-17(10-8-16)26(30)31/h7-12,28H,5-6H2,1-4H3/b18-12-,24-22-.
What are the key properties of ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137085790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).