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

C28H27NO5S — CID 58365364

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
SMILESCC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H27NO5S/c1-17(30)15-34-22-8-6-5-7-21(22)24-23(26(32)28(2,3)4)25(31)27(33)29(24)20-11-9-18(10-12-20)19-13-14-35-16-19/h5-14,16,24,31H,15H2,1-4H3
InChIKeyDHQNRRRYLITDQN-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.90
Rot. Bonds7

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (PubChem CID 58365364) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
PubChem CID58365364
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
SMILESCC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H27NO5S/c1-17(30)15-34-22-8-6-5-7-21(22)24-23(26(32)28(2,3)4)25(31)27(33)29(24)20-11-9-18(10-12-20)19-13-14-35-16-19/h5-14,16,24,31H,15H2,1-4H3
InChIKeyDHQNRRRYLITDQN-UHFFFAOYSA-N
XLogP5.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.90
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-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (CID 58365364) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is CC(=O)COc1ccccc1C1C(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-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is DHQNRRRYLITDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-17(30)15-34-22-8-6-5-7-21(22)24-23(26(32)28(2,3)4)25(31)27(33)29(24)20-11-9-18(10-12-20)19-13-14-35-16-19/h5-14,16,24,31H,15H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 489.59 g/mol, XLogP of 5.90, 7 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-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).