ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate

C23H25N3O4S — CID 137027220

IUPACethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(O)=C1C(=O)OCC
InChIInChI=1S/C23H25N3O4S/c1-5-8-19(27)25-22-20(23(29)30-6-2)21(28)18(31-22)12-16-11-14(3)26(15(16)4)17-9-7-10-24-13-17/h7,9-13,28H,5-6,8H2,1-4H3/b18-12-,25-22-
InChIKeyVBFGVXGEYCLJQY-FUFLFDLESA-N
MW439.54 g/mol
LogP4.68
Rot. Bonds6

About ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137027220) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137027220
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(O)=C1C(=O)OCC
InChIInChI=1S/C23H25N3O4S/c1-5-8-19(27)25-22-20(23(29)30-6-2)21(28)18(31-22)12-16-11-14(3)26(15(16)4)17-9-7-10-24-13-17/h7,9-13,28H,5-6,8H2,1-4H3/b18-12-,25-22-
InChIKeyVBFGVXGEYCLJQY-FUFLFDLESA-N
XLogP4.68
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085790
ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135464812
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171103
ethyl 5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135507147
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124
ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085841
ethyl (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135458249
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)-2-butanoylimino-4-hydroxy-5-[(4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137086054
ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085995
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137027220) is ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is VBFGVXGEYCLJQY-FUFLFDLESA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-5-8-19(27)25-22-20(23(29)30-6-2)21(28)18(31-22)12-16-11-14(3)26(15(16)4)17-9-7-10-24-13-17/h7,9-13,28H,5-6,8H2,1-4H3/b18-12-,25-22-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137027220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).