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

C15H17N3O2S — CID 168667466

IUPACS-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3nn(C)cc3c2)C1
InChIInChI=1S/C15H17N3O2S/c1-10(19)21-9-11-5-15(20)18(7-11)13-3-4-14-12(6-13)8-17(2)16-14/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyQNFHIJZXFBMOQL-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.21
Rot. Bonds3

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

S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667466) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667466
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameS-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3nn(C)cc3c2)C1
InChIInChI=1S/C15H17N3O2S/c1-10(19)21-9-11-5-15(20)18(7-11)13-3-4-14-12(6-13)8-17(2)16-14/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyQNFHIJZXFBMOQL-UHFFFAOYSA-N
XLogP2.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.21
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

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-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705873
1-(2-methylindazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697119
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668742
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
1-(2-methylindazol-5-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711992

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667466) is S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc3nn(C)cc3c2)C1.
What is the InChIKey of S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is QNFHIJZXFBMOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10(19)21-9-11-5-15(20)18(7-11)13-3-4-14-12(6-13)8-17(2)16-14/h3-4,6,8,11H,5,7,9H2,1-2H3.
What are the key properties of S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 303.39 g/mol, XLogP of 2.21, 3 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]methyl] ethanethioate is sourced from PubChem (CID 168667466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).