2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid

C14H19NO3S2 — CID 83075795

IUPAC2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)CSCc1cccs1
InChIInChI=1S/C14H19NO3S2/c1-2-14(13(17)18)6-4-7-15(14)12(16)10-19-9-11-5-3-8-20-11/h3,5,8H,2,4,6-7,9-10H2,1H3,(H,17,18)
InChIKeyJJAJYMGYFIGKMP-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.84
Rot. Bonds6

About 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 83075795) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID83075795
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)CSCc1cccs1
InChIInChI=1S/C14H19NO3S2/c1-2-14(13(17)18)6-4-7-15(14)12(16)10-19-9-11-5-3-8-20-11/h3,5,8H,2,4,6-7,9-10H2,1H3,(H,17,18)
InChIKeyJJAJYMGYFIGKMP-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83075965
2-ethyl-1-(thiophen-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83071359
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112
2-ethyl-1-(1-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83071361
1-(3-aminopropanoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83071327
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703
1-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312042
N-[1-(hydroxymethyl)cyclopropyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 115877656
1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83063858
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid (CID 83075795) is 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)CSCc1cccs1.
What is the InChIKey of 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJAJYMGYFIGKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-2-14(13(17)18)6-4-7-15(14)12(16)10-19-9-11-5-3-8-20-11/h3,5,8H,2,4,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).