4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one

C27H28N2O5S — CID 58365292

IUPAC4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCCOc1ncccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-16(2)24(30)22-23(21-6-5-11-28-26(21)34-13-12-33-4)29(27(32)25(22)31)20-9-7-18(8-10-20)19-14-17(3)35-15-19/h5-11,14-16,23,31H,12-13H2,1-4H3
InChIKeyJCNVPLMVBNGVCT-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.27
Rot. Bonds9

About 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one

4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58365292) 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-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58365292
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCCOc1ncccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-16(2)24(30)22-23(21-6-5-11-28-26(21)34-13-12-33-4)29(27(32)25(22)31)20-9-7-18(8-10-20)19-14-17(3)35-15-19/h5-11,14-16,23,31H,12-13H2,1-4H3
InChIKeyJCNVPLMVBNGVCT-UHFFFAOYSA-N
XLogP5.27
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.27
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-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one (CID 58365292) is 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one is COCCOc1ncccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1.
What is the InChIKey of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is JCNVPLMVBNGVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-16(2)24(30)22-23(21-6-5-11-28-26(21)34-13-12-33-4)29(27(32)25(22)31)20-9-7-18(8-10-20)19-14-17(3)35-15-19/h5-11,14-16,23,31H,12-13H2,1-4H3.
What are the key properties of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 492.60 g/mol, XLogP of 5.27, 9 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-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58365292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).