2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide

C13H18N2O2S2 — CID 47036053

IUPAC2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide
SMILESNC(=O)CSCCC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C13H18N2O2S2/c14-12(16)9-19-7-4-13(17)15-5-1-2-11(15)10-3-6-18-8-10/h3,6,8,11H,1-2,4-5,7,9H2,(H2,14,16)
InChIKeyFPJPOLAODDKGDG-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.02
Rot. Bonds6

About 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide

2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide (PubChem CID 47036053) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide
PubChem CID47036053
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide
SMILESNC(=O)CSCCC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C13H18N2O2S2/c14-12(16)9-19-7-4-13(17)15-5-1-2-11(15)10-3-6-18-8-10/h3,6,8,11H,1-2,4-5,7,9H2,(H2,14,16)
InChIKeyFPJPOLAODDKGDG-UHFFFAOYSA-N
XLogP2.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide?
The IUPAC name of 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide (CID 47036053) is 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide.
What is the SMILES notation for 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide?
The canonical SMILES for 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide is NC(=O)CSCCC(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide?
The InChIKey is FPJPOLAODDKGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c14-12(16)9-19-7-4-13(17)15-5-1-2-11(15)10-3-6-18-8-10/h3,6,8,11H,1-2,4-5,7,9H2,(H2,14,16).
What are the key properties of 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide?
2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide has a molecular weight of 298.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide is sourced from PubChem (CID 47036053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).