2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid

C27H25NO6S — CID 91808268

IUPAC2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCC(=O)O
InChIInChI=1S/C27H25NO6S/c1-27(2,3)25(32)22-23(18-7-4-5-8-19(18)34-15-21(29)30)28(26(33)24(22)31)17-12-10-16(11-13-17)20-9-6-14-35-20/h4-14,22-23H,15H2,1-3H3,(H,29,30)
InChIKeyZQVMLJYLJAUYHT-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.77
Rot. Bonds7

About 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid

2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid (PubChem CID 91808268) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
PubChem CID91808268
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCC(=O)O
InChIInChI=1S/C27H25NO6S/c1-27(2,3)25(32)22-23(18-7-4-5-8-19(18)34-15-21(29)30)28(26(33)24(22)31)17-12-10-16(11-13-17)20-9-6-14-35-20/h4-14,22-23H,15H2,1-3H3,(H,29,30)
InChIKeyZQVMLJYLJAUYHT-UHFFFAOYSA-N
XLogP4.77
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid (CID 91808268) is 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid?
The InChIKey is ZQVMLJYLJAUYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-27(2,3)25(32)22-23(18-7-4-5-8-19(18)34-15-21(29)30)28(26(33)24(22)31)17-12-10-16(11-13-17)20-9-6-14-35-20/h4-14,22-23H,15H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid?
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid has a molecular weight of 491.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 91808268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).