(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid

C14H18NO4S2+ — CID 57210945

IUPAC(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(=O)[N+]1(C(=O)O)C[C@@H](c2cccs2)CC1C
InChIInChI=1S/C14H17NO4S2/c1-9-6-11(12-4-3-5-20-12)7-15(9,14(18)19)13(17)8-21-10(2)16/h3-5,9,11H,6-8H2,1-2H3/p+1/t9?,11-,15?/m0/s1
InChIKeyQKMZZYZOCSHBKL-UQACVICXSA-O
MW328.44 g/mol
LogP2.92
Rot. Bonds3

About (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid

(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57210945) has the molecular formula C14H18NO4S2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57210945
Molecular FormulaC14H18NO4S2+
Molecular Weight328.44 g/mol
Exact Mass328.07
IUPAC Name(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(=O)[N+]1(C(=O)O)C[C@@H](c2cccs2)CC1C
InChIInChI=1S/C14H17NO4S2/c1-9-6-11(12-4-3-5-20-12)7-15(9,14(18)19)13(17)8-21-10(2)16/h3-5,9,11H,6-8H2,1-2H3/p+1/t9?,11-,15?/m0/s1
InChIKeyQKMZZYZOCSHBKL-UQACVICXSA-O
XLogP2.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
CID 26821258
tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 162398881
(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
CID 56975604
(2R,4R)-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylic acid
CID 57073182
(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
CID 57082097
(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57094076
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
CID 57097300
(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57172957
(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57178656
(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidine-1-carboxylic acid
CID 57207040
(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
CID 57213867
(2R,4S)-2-methyl-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 57249259

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid (CID 57210945) is (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(=O)[N+]1(C(=O)O)C[C@@H](c2cccs2)CC1C.
What is the InChIKey of (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is QKMZZYZOCSHBKL-UQACVICXSA-O. The full InChI is InChI=1S/C14H17NO4S2/c1-9-6-11(12-4-3-5-20-12)7-15(9,14(18)19)13(17)8-21-10(2)16/h3-5,9,11H,6-8H2,1-2H3/p+1/t9?,11-,15?/m0/s1.
What are the key properties of (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 328.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57210945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).