1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione

C16H22N2O3S — CID 47036037

IUPAC1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1c1ccsc1)N1CCOCC1
InChIInChI=1S/C16H22N2O3S/c19-15(17-7-9-21-10-8-17)3-4-16(20)18-6-1-2-14(18)13-5-11-22-12-13/h5,11-12,14H,1-4,6-10H2
InChIKeySJMBUEOQOLEETG-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.05
Rot. Bonds4

About 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione

1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione (PubChem CID 47036037) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione
PubChem CID47036037
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1c1ccsc1)N1CCOCC1
InChIInChI=1S/C16H22N2O3S/c19-15(17-7-9-21-10-8-17)3-4-16(20)18-6-1-2-14(18)13-5-11-22-12-13/h5,11-12,14H,1-4,6-10H2
InChIKeySJMBUEOQOLEETG-UHFFFAOYSA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
(2S)-N-(2-oxo-2-piperidin-1-ylethyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94103812
N-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 47036904
[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 115439243
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
(2S)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94102635
1-cyclohexyl-3-[3-oxo-3-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]urea
CID 94114826
2-[(3S)-pyrrolidin-3-yl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 154840235
2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
CID 60948810

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione (CID 47036037) is 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCC1c1ccsc1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione?
The InChIKey is SJMBUEOQOLEETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-15(17-7-9-21-10-8-17)3-4-16(20)18-6-1-2-14(18)13-5-11-22-12-13/h5,11-12,14H,1-4,6-10H2.
What are the key properties of 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione?
1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione has a molecular weight of 322.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 47036037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).