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

C20H22N2O3S — CID 108662431

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1Cc1ccccn1
InChIInChI=1S/C20H22N2O3S/c1-12-8-10-26-17(12)15-14(18(24)20(2,3)4)16(23)19(25)22(15)11-13-7-5-6-9-21-13/h5-10,15,23H,11H2,1-4H3
InChIKeyNEJAIGGQXIDVOS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.96
Rot. Bonds4

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108662431) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108662431
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1Cc1ccccn1
InChIInChI=1S/C20H22N2O3S/c1-12-8-10-26-17(12)15-14(18(24)20(2,3)4)16(23)19(25)22(15)11-13-7-5-6-9-21-13/h5-10,15,23H,11H2,1-4H3
InChIKeyNEJAIGGQXIDVOS-UHFFFAOYSA-N
XLogP3.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108661394
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108662437
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108619419
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108662438
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108696530
1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662691
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108662461
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-2-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108627331
4-hydroxy-2-phenyl-3-propanoyl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108639985
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627882
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634366
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108627357

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (CID 108662431) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is NEJAIGGQXIDVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-8-10-26-17(12)15-14(18(24)20(2,3)4)16(23)19(25)22(15)11-13-7-5-6-9-21-13/h5-10,15,23H,11H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 370.47 g/mol, XLogP of 3.96, 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-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108662431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).