2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C13H20N2OS2 — CID 66219547

IUPAC2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESNCCCSCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C13H20N2OS2/c14-6-3-8-17-10-13(16)15-7-1-4-11(15)12-5-2-9-18-12/h2,5,9,11H,1,3-4,6-8,10,14H2
InChIKeyMRTJDYSJDDYMQD-UHFFFAOYSA-N
MW284.45 g/mol
LogP2.49
Rot. Bonds6

About 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 66219547) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID66219547
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESNCCCSCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C13H20N2OS2/c14-6-3-8-17-10-13(16)15-7-1-4-11(15)12-5-2-9-18-12/h2,5,9,11H,1,3-4,6-8,10,14H2
InChIKeyMRTJDYSJDDYMQD-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.49
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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Related Compounds

4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 61142277
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 86978365
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-(1-aminocyclobutyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 79853993
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43299583
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 62039896
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 96524931

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 66219547) is 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is NCCCSCC(=O)N1CCCC1c1cccs1.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is MRTJDYSJDDYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c14-6-3-8-17-10-13(16)15-7-1-4-11(15)12-5-2-9-18-12/h2,5,9,11H,1,3-4,6-8,10,14H2.
What are the key properties of 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 284.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 66219547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).