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

C14H15N3O2S2 — CID 168707309

IUPACS-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccnn2Cc2cccs2)C1
InChIInChI=1S/C14H15N3O2S2/c1-10(18)21-12-7-14(19)16(8-12)13-4-5-15-17(13)9-11-3-2-6-20-11/h2-6,12H,7-9H2,1H3
InChIKeyHCHIOLNUZIINTA-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.38
Rot. Bonds4

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

S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate (PubChem CID 168707309) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate
PubChem CID168707309
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameS-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccnn2Cc2cccs2)C1
InChIInChI=1S/C14H15N3O2S2/c1-10(18)21-12-7-14(19)16(8-12)13-4-5-15-17(13)9-11-3-2-6-20-11/h2-6,12H,7-9H2,1H3
InChIKeyHCHIOLNUZIINTA-UHFFFAOYSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677741
[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
CID 168683228
S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168707045
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351
1-[2-[(5-methylthiophen-2-yl)methyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 168696993
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
2-(thiophen-2-ylmethyl)pyrazole-3-carboxylic acid
CID 60780076
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate (CID 168707309) is S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccnn2Cc2cccs2)C1.
What is the InChIKey of S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is HCHIOLNUZIINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10(18)21-12-7-14(19)16(8-12)13-4-5-15-17(13)9-11-3-2-6-20-11/h2-6,12H,7-9H2,1H3.
What are the key properties of S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 321.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).