3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

C26H26N2O4S — CID 58365849

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
SMILESCOCc1ncccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-26(2,3)24(30)21-22(19-6-5-12-27-20(19)14-32-4)28(25(31)23(21)29)18-9-7-16(8-10-18)17-11-13-33-15-17/h5-13,15,22,29H,14H2,1-4H3
InChIKeyGHUOXKBJZGFQMA-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.47
Rot. Bonds6

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (PubChem CID 58365849) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
PubChem CID58365849
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
SMILESCOCc1ncccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-26(2,3)24(30)21-22(19-6-5-12-27-20(19)14-32-4)28(25(31)23(21)29)18-9-7-16(8-10-18)17-11-13-33-15-17/h5-13,15,22,29H,14H2,1-4H3
InChIKeyGHUOXKBJZGFQMA-UHFFFAOYSA-N
XLogP5.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (CID 58365849) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is COCc1ncccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is GHUOXKBJZGFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-26(2,3)24(30)21-22(19-6-5-12-27-20(19)14-32-4)28(25(31)23(21)29)18-9-7-16(8-10-18)17-11-13-33-15-17/h5-13,15,22,29H,14H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 462.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).