ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

C20H20N2O7S — CID 54676164

IUPACethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O7S/c1-3-29-20(25)16-17(12-4-8-14(28-2)9-5-12)22(19(24)18(16)23)13-6-10-15(11-7-13)30(21,26)27/h4-11,17,23H,3H2,1-2H3,(H2,21,26,27)
InChIKeyBSHMBAHJMWWVFR-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.81
Rot. Bonds6

About ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate (PubChem CID 54676164) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
PubChem CID54676164
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Nameethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O7S/c1-3-29-20(25)16-17(12-4-8-14(28-2)9-5-12)22(19(24)18(16)23)13-6-10-15(11-7-13)30(21,26)27/h4-11,17,23H,3H2,1-2H3,(H2,21,26,27)
InChIKeyBSHMBAHJMWWVFR-UHFFFAOYSA-N
XLogP1.81
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 108697849
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941574
4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941500
ethyl 1-butyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 155343121
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108697658
4-[4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108686176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate (CID 54676164) is ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The InChIKey is BSHMBAHJMWWVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-3-29-20(25)16-17(12-4-8-14(28-2)9-5-12)22(19(24)18(16)23)13-6-10-15(11-7-13)30(21,26)27/h4-11,17,23H,3H2,1-2H3,(H2,21,26,27).
What are the key properties of ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54676164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).