1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one

C16H21NO2S — CID 104512539

IUPAC1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H21NO2S/c1-12(2)13-9-16(19)17(10-13)11-15-7-6-14(20-15)5-3-4-8-18/h6-7,12-13,18H,4,8-11H2,1-2H3
InChIKeyOTAVYEQGOMHEGI-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.49
Rot. Bonds4

About 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one

1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512539) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512539
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2ccc(C#CCCO)s2)C1
InChIInChI=1S/C16H21NO2S/c1-12(2)13-9-16(19)17(10-13)11-15-7-6-14(20-15)5-3-4-8-18/h6-7,12-13,18H,4,8-11H2,1-2H3
InChIKeyOTAVYEQGOMHEGI-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512539) is 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(Cc2ccc(C#CCCO)s2)C1.
What is the InChIKey of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is OTAVYEQGOMHEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12(2)13-9-16(19)17(10-13)11-15-7-6-14(20-15)5-3-4-8-18/h6-7,12-13,18H,4,8-11H2,1-2H3.
What are the key properties of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one?
1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 291.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).