S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H15N3O2S — CID 168705873

IUPACS-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3nn(C)cc3c2)C1
InChIInChI=1S/C14H15N3O2S/c1-9(18)20-12-6-14(19)17(8-12)11-3-4-13-10(5-11)7-16(2)15-13/h3-5,7,12H,6,8H2,1-2H3
InChIKeyRWHAKMGLPQALPE-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.96
Rot. Bonds2

About S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705873) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705873
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameS-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3nn(C)cc3c2)C1
InChIInChI=1S/C14H15N3O2S/c1-9(18)20-12-6-14(19)17(8-12)11-3-4-13-10(5-11)7-16(2)15-13/h3-5,7,12H,6,8H2,1-2H3
InChIKeyRWHAKMGLPQALPE-UHFFFAOYSA-N
XLogP1.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667466
1-(2-methylindazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697119
1-(2-methylindazol-5-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711992
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795
4-(aminomethyl)-1-(2-methylindazol-5-yl)pyrrolidin-2-one
CID 168660099
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705873) is S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc3nn(C)cc3c2)C1.
What is the InChIKey of S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RWHAKMGLPQALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9(18)20-12-6-14(19)17(8-12)11-3-4-13-10(5-11)7-16(2)15-13/h3-5,7,12H,6,8H2,1-2H3.
What are the key properties of S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 289.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).