2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid

C13H15NO4S2 — CID 122180369

IUPAC2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C13H15NO4S2/c15-11(7-9-3-2-6-19-9)14-5-1-4-10(14)13(18)20-8-12(16)17/h2-3,6,10H,1,4-5,7-8H2,(H,16,17)/t10-/m0/s1
InChIKeyNYGFWYXDVDHQFT-JTQLQIEISA-N
MW313.40 g/mol
LogP1.63
Rot. Bonds5

About 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid

2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid (PubChem CID 122180369) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid
PubChem CID122180369
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C13H15NO4S2/c15-11(7-9-3-2-6-19-9)14-5-1-4-10(14)13(18)20-8-12(16)17/h2-3,6,10H,1,4-5,7-8H2,(H,16,17)/t10-/m0/s1
InChIKeyNYGFWYXDVDHQFT-JTQLQIEISA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-Thiophen-2-ylacetyl)amino]acetyl]sulfanylacetic acid
CID 122180360
2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180361
2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180362
2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
CID 122180363
2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180364
2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid
CID 122180368
3-(2-Thienoylthio)-2-oxo-1-pyrrolidinyl acetic acid
CID 128587
YS 3025
CID 132147
3-Acetyl-2-thiophen-2-yl-thiazolidine-4-carboxylic acid
CID 2731624
1-[2-(Thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 16787951
N,N-bis(methylethyl)-2-(2-thienyl)acetamide
CID 803105
N-thienylacetylglycine
CID 16785600

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid (CID 122180369) is 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid is O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1.
What is the InChIKey of 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid?
The InChIKey is NYGFWYXDVDHQFT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO4S2/c15-11(7-9-3-2-6-19-9)14-5-1-4-10(14)13(18)20-8-12(16)17/h2-3,6,10H,1,4-5,7-8H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid?
2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid has a molecular weight of 313.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid is sourced from PubChem (CID 122180369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).