S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate

C13H13N3O2S2 — CID 168707045

IUPACS-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(-c3cccs3)[nH]n2)C1
InChIInChI=1S/C13H13N3O2S2/c1-8(17)20-9-5-13(18)16(7-9)12-6-10(14-15-12)11-3-2-4-19-11/h2-4,6,9H,5,7H2,1H3,(H,14,15)
InChIKeyVHWPCYCTMJRPKI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.52
Rot. Bonds3

About S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168707045) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168707045
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameS-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(-c3cccs3)[nH]n2)C1
InChIInChI=1S/C13H13N3O2S2/c1-8(17)20-9-5-13(18)16(7-9)12-6-10(14-15-12)11-3-2-4-19-11/h2-4,6,9H,5,7H2,1H3,(H,14,15)
InChIKeyVHWPCYCTMJRPKI-UHFFFAOYSA-N
XLogP2.52
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate (CID 168707045) is S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(-c3cccs3)[nH]n2)C1.
What is the InChIKey of S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is VHWPCYCTMJRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-8(17)20-9-5-13(18)16(7-9)12-6-10(14-15-12)11-3-2-4-19-11/h2-4,6,9H,5,7H2,1H3,(H,14,15).
What are the key properties of S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 307.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).