5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one

C13H19NOS — CID 66106979

IUPAC5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one
SMILESCC(C)C1(c2cccs2)CC(=O)NC1(C)C
InChIInChI=1S/C13H19NOS/c1-9(2)13(10-6-5-7-16-10)8-11(15)14-12(13,3)4/h5-7,9H,8H2,1-4H3,(H,14,15)
InChIKeyQCTAVAMTSPNBME-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.94
Rot. Bonds2

About 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one

5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one (PubChem CID 66106979) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one
PubChem CID66106979
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one
SMILESCC(C)C1(c2cccs2)CC(=O)NC1(C)C
InChIInChI=1S/C13H19NOS/c1-9(2)13(10-6-5-7-16-10)8-11(15)14-12(13,3)4/h5-7,9H,8H2,1-4H3,(H,14,15)
InChIKeyQCTAVAMTSPNBME-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-methyl-3-(3-methylbutyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 95142893
(5R)-5-methyl-3-(2-methylpropyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92579088
4,5,5-trimethyl-4-(3-methylthiophen-2-yl)pyrrolidin-2-one
CID 66106769
3-methyl-3-thiophen-2-ylpiperazin-2-one
CID 14501227
5-benzyl-4-methyl-4-thiophen-2-ylpyrrolidin-2-one
CID 66103946
2-propan-2-yl-2-thiophen-2-ylpiperidine
CID 117271337
1,2-dimethyl-2-thiophen-2-ylpiperidin-4-one
CID 83639401
4-methyl-4-propan-2-yl-2-thiophen-2-yl-1H-imidazol-5-one
CID 56639314
(5S)-3-ethyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92591093
(5R)-3-cyclopentyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92582827
2-methyl-2-thiophen-2-ylcyclohexan-1-one
CID 54201898
3-ethyl-3-thiophen-2-ylpiperidine-2,6-dione
CID 16639181

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one?
The IUPAC name of 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one (CID 66106979) is 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one?
The canonical SMILES for 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one is CC(C)C1(c2cccs2)CC(=O)NC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one?
The InChIKey is QCTAVAMTSPNBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9(2)13(10-6-5-7-16-10)8-11(15)14-12(13,3)4/h5-7,9H,8H2,1-4H3,(H,14,15).
What are the key properties of 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one?
5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one has a molecular weight of 237.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propan-2-yl-4-thiophen-2-ylpyrrolidin-2-one is sourced from PubChem (CID 66106979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).