ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate

C19H23NO4S — CID 126009514

IUPACethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(SC)cc1
InChIInChI=1S/C19H23NO4S/c1-5-24-19(22)17-13(2)20(10-11-23-3)18(21)16(17)12-14-6-8-15(25-4)9-7-14/h6-9,12H,5,10-11H2,1-4H3/b16-12-
InChIKeyXGJVICFVIXPCDR-VBKFSLOCSA-N
MW361.46 g/mol
LogP3.12
Rot. Bonds7

About ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate

ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 126009514) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID126009514
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(SC)cc1
InChIInChI=1S/C19H23NO4S/c1-5-24-19(22)17-13(2)20(10-11-23-3)18(21)16(17)12-14-6-8-15(25-4)9-7-14/h6-9,12H,5,10-11H2,1-4H3/b16-12-
InChIKeyXGJVICFVIXPCDR-VBKFSLOCSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126006774
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 2269562
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
ethyl (4Z)-4-[(2-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300662
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
ethyl 2-methyl-4-[(4-methylphenyl)methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 684432
ethyl (4Z)-2-methyl-5-oxo-1-(2-phenylethyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 21373547
methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
CID 5427165
ethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 98073546
ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 2874975
ethyl 1-(2-methoxyethyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3920496
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 126009514) is ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(SC)cc1.
What is the InChIKey of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is XGJVICFVIXPCDR-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-24-19(22)17-13(2)20(10-11-23-3)18(21)16(17)12-14-6-8-15(25-4)9-7-14/h6-9,12H,5,10-11H2,1-4H3/b16-12-.
What are the key properties of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126009514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).