S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate

C15H17N3O2S — CID 168667793

IUPACS-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2c[nH]c3ncccc23)C1
InChIInChI=1S/C15H17N3O2S/c1-10(19)21-9-11-5-14(20)18(7-11)8-12-6-17-15-13(12)3-2-4-16-15/h2-4,6,11H,5,7-9H2,1H3,(H,16,17)
InChIKeyCTJOPTMTTRVXCV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.19
Rot. Bonds4

About S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667793) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667793
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameS-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2c[nH]c3ncccc23)C1
InChIInChI=1S/C15H17N3O2S/c1-10(19)21-9-11-5-14(20)18(7-11)8-12-6-17-15-13(12)3-2-4-16-15/h2-4,6,11H,5,7-9H2,1H3,(H,16,17)
InChIKeyCTJOPTMTTRVXCV-UHFFFAOYSA-N
XLogP2.19
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709524
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 168697414
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667456
methyl 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxylate
CID 168694180
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 168697287
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168667793) is S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2c[nH]c3ncccc23)C1.
What is the InChIKey of S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is CTJOPTMTTRVXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10(19)21-9-11-5-14(20)18(7-11)8-12-6-17-15-13(12)3-2-4-16-15/h2-4,6,11H,5,7-9H2,1H3,(H,16,17).
What are the key properties of S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 303.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).