ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate

C28H28N2O3S — CID 135464812

IUPACethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccccc3)c2C)S/C1=N\c1ccc(CC)cc1
InChIInChI=1S/C28H28N2O3S/c1-5-20-12-14-22(15-13-20)29-27-25(28(32)33-6-2)26(31)24(34-27)17-21-16-18(3)30(19(21)4)23-10-8-7-9-11-23/h7-17,31H,5-6H2,1-4H3/b24-17?,29-27-
InChIKeyRGGRVIYBUSGPOR-DMTGGRBTSA-N
MW472.61 g/mol
LogP6.85
Rot. Bonds6

About ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135464812) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135464812
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Nameethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccccc3)c2C)S/C1=N\c1ccc(CC)cc1
InChIInChI=1S/C28H28N2O3S/c1-5-20-12-14-22(15-13-20)29-27-25(28(32)33-6-2)26(31)24(34-27)17-21-16-18(3)30(19(21)4)23-10-8-7-9-11-23/h7-17,31H,5-6H2,1-4H3/b24-17?,29-27-
InChIKeyRGGRVIYBUSGPOR-DMTGGRBTSA-N
XLogP6.85
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135507147
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)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137130860
2-[2-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135517734
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 (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171103
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085790
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135464812) is ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccccc3)c2C)S/C1=N\c1ccc(CC)cc1.
What is the InChIKey of ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is RGGRVIYBUSGPOR-DMTGGRBTSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-5-20-12-14-22(15-13-20)29-27-25(28(32)33-6-2)26(31)24(34-27)17-21-16-18(3)30(19(21)4)23-10-8-7-9-11-23/h7-17,31H,5-6H2,1-4H3/b24-17?,29-27-.
What are the key properties of ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135464812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).