4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

C27H28N2O5S — CID 58365900

IUPAC4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
SMILESCOCCOc1ncccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H28N2O5S/c1-17(2)15-22(30)23-24(21-5-4-11-28-26(21)34-13-12-33-3)29(27(32)25(23)31)20-8-6-18(7-9-20)19-10-14-35-16-19/h4-11,14,16-17,24,31H,12-13,15H2,1-3H3
InChIKeyXNUYKQFGYTVMMF-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.35
Rot. Bonds10

About 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (PubChem CID 58365900) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
PubChem CID58365900
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
SMILESCOCCOc1ncccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H28N2O5S/c1-17(2)15-22(30)23-24(21-5-4-11-28-26(21)34-13-12-33-3)29(27(32)25(23)31)20-8-6-18(7-9-20)19-10-14-35-16-19/h4-11,14,16-17,24,31H,12-13,15H2,1-3H3
InChIKeyXNUYKQFGYTVMMF-UHFFFAOYSA-N
XLogP5.35
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (CID 58365900) is 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is COCCOc1ncccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is XNUYKQFGYTVMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-17(2)15-22(30)23-24(21-5-4-11-28-26(21)34-13-12-33-3)29(27(32)25(23)31)20-8-6-18(7-9-20)19-10-14-35-16-19/h4-11,14,16-17,24,31H,12-13,15H2,1-3H3.
What are the key properties of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 492.60 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).