3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

C19H21NO3S2 — CID 108661394

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H21NO3S2/c1-11-7-9-25-16(11)14-13(17(22)19(2,3)4)15(21)18(23)20(14)10-12-6-5-8-24-12/h5-9,14,21H,10H2,1-4H3
InChIKeyRDCGKJFGQHVAAM-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.63
Rot. Bonds4

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108661394) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108661394
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H21NO3S2/c1-11-7-9-25-16(11)14-13(17(22)19(2,3)4)15(21)18(23)20(14)10-12-6-5-8-24-12/h5-9,14,21H,10H2,1-4H3
InChIKeyRDCGKJFGQHVAAM-UHFFFAOYSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108662431
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108696530
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661381
1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662691
1-(furan-2-ylmethyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662351
4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108621827
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661362
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661391
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108662437
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624229
2-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108641843
4-hydroxy-3-propanoyl-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632042

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (CID 108661394) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1Cc1cccs1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is RDCGKJFGQHVAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-11-7-9-25-16(11)14-13(17(22)19(2,3)4)15(21)18(23)20(14)10-12-6-5-8-24-12/h5-9,14,21H,10H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 375.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108661394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).