4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

C28H30N2O5S — CID 91808576

IUPAC4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCCOc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H30N2O5S/c1-28(2,3)16-22(31)23-24(21-6-5-12-29-26(21)35-14-13-34-4)30(27(33)25(23)32)20-9-7-18(8-10-20)19-11-15-36-17-19/h5-12,15,17,23-24H,13-14,16H2,1-4H3
InChIKeyGGEJOOVCJBQBPQ-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.11
Rot. Bonds9

About 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808576) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91808576
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCCOc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H30N2O5S/c1-28(2,3)16-22(31)23-24(21-6-5-12-29-26(21)35-14-13-34-4)30(27(33)25(23)32)20-9-7-18(8-10-20)19-11-15-36-17-19/h5-12,15,17,23-24H,13-14,16H2,1-4H3
InChIKeyGGEJOOVCJBQBPQ-UHFFFAOYSA-N
XLogP5.11
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (CID 91808576) is 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is COCCOc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GGEJOOVCJBQBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-28(2,3)16-22(31)23-24(21-6-5-12-29-26(21)35-14-13-34-4)30(27(33)25(23)32)20-9-7-18(8-10-20)19-11-15-36-17-19/h5-12,15,17,23-24H,13-14,16H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.62 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).