S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate

C13H16N2OS — CID 170480245

IUPACS-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc2c(c1)CCN2
InChIInChI=1S/C13H16N2OS/c1-10(16)17-7-3-2-4-11-8-12-5-6-14-13(12)15-9-11/h2,4,8-9H,3,5-7H2,1H3,(H,14,15)
InChIKeyXLIVAUZVXKBAQG-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.73
Rot. Bonds4

About S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate

S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate (PubChem CID 170480245) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate
PubChem CID170480245
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameS-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc2c(c1)CCN2
InChIInChI=1S/C13H16N2OS/c1-10(16)17-7-3-2-4-11-8-12-5-6-14-13(12)15-9-11/h2,4,8-9H,3,5-7H2,1H3,(H,14,15)
InChIKeyXLIVAUZVXKBAQG-UHFFFAOYSA-N
XLogP2.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate (CID 170480245) is S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnc2c(c1)CCN2.
What is the InChIKey of S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate?
The InChIKey is XLIVAUZVXKBAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10(16)17-7-3-2-4-11-8-12-5-6-14-13(12)15-9-11/h2,4,8-9H,3,5-7H2,1H3,(H,14,15).
What are the key properties of S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate?
S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate has a molecular weight of 248.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).