2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid

C14H19NO3S2 — CID 64914478

IUPAC2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
SMILESCC(CSCC(=O)N1CCCC1c1cccs1)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-10(14(17)18)8-19-9-13(16)15-6-2-4-11(15)12-5-3-7-20-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3,(H,17,18)
InChIKeyDJXMGTVTAFIHDH-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.87
Rot. Bonds6

About 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid

2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid (PubChem CID 64914478) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
PubChem CID64914478
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
SMILESCC(CSCC(=O)N1CCCC1c1cccs1)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-10(14(17)18)8-19-9-13(16)15-6-2-4-11(15)12-5-3-7-20-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3,(H,17,18)
InChIKeyDJXMGTVTAFIHDH-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 61142277
2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 66219547
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 86978365
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-(4-phenylphthalazin-1-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027830
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
3-(5-phenylfuran-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41103665
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid (CID 64914478) is 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid is CC(CSCC(=O)N1CCCC1c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid?
The InChIKey is DJXMGTVTAFIHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-10(14(17)18)8-19-9-13(16)15-6-2-4-11(15)12-5-3-7-20-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid?
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 64914478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).