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

C20H27NO3S — CID 108662691

IUPAC1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1C1CCCCC1
InChIInChI=1S/C20H27NO3S/c1-12-10-11-25-17(12)15-14(18(23)20(2,3)4)16(22)19(24)21(15)13-8-6-5-7-9-13/h10-11,13,15,22H,5-9H2,1-4H3
InChIKeyOJPBRBIOUJEPDR-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.70
Rot. Bonds3

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

1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108662691) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108662691
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1C1CCCCC1
InChIInChI=1S/C20H27NO3S/c1-12-10-11-25-17(12)15-14(18(23)20(2,3)4)16(22)19(24)21(15)13-8-6-5-7-9-13/h10-11,13,15,22H,5-9H2,1-4H3
InChIKeyOJPBRBIOUJEPDR-UHFFFAOYSA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627577
1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108648132
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108661394
1-cyclopentyl-3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108635930
(4Z)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663251
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108662431
1-cyclopentyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586854
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663281
(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662682
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272
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)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662684

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108662691) is 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is OJPBRBIOUJEPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-12-10-11-25-17(12)15-14(18(23)20(2,3)4)16(22)19(24)21(15)13-8-6-5-7-9-13/h10-11,13,15,22H,5-9H2,1-4H3.
What are the key properties of 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 361.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108662691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).