5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione

C28H29NO5S — CID 91808395

IUPAC5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIInChI=1S/C28H29NO5S/c1-17(2)26(30)24-25(22-7-5-6-8-23(22)34-14-13-33-4)29(28(32)27(24)31)21-11-9-19(10-12-21)20-15-18(3)35-16-20/h5-12,15-17,24-25H,13-14H2,1-4H3
InChIKeyDCCGJJCZANZDDX-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.25
Rot. Bonds9

About 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione

5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808395) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808395
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1
InChIInChI=1S/C28H29NO5S/c1-17(2)26(30)24-25(22-7-5-6-8-23(22)34-14-13-33-4)29(28(32)27(24)31)21-11-9-19(10-12-21)20-15-18(3)35-16-20/h5-12,15-17,24-25H,13-14H2,1-4H3
InChIKeyDCCGJJCZANZDDX-UHFFFAOYSA-N
XLogP5.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808395) is 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione is COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1.
What is the InChIKey of 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is DCCGJJCZANZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-17(2)26(30)24-25(22-7-5-6-8-23(22)34-14-13-33-4)29(28(32)27(24)31)21-11-9-19(10-12-21)20-15-18(3)35-16-20/h5-12,15-17,24-25H,13-14H2,1-4H3.
What are the key properties of 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 491.61 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).