S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate

C13H12N2O2S — CID 169457942

IUPACS-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc2[nH]cc(C=O)c2c1
InChIInChI=1S/C13H12N2O2S/c1-9(17)18-4-2-3-10-5-12-11(8-16)7-15-13(12)14-6-10/h2-3,5-8H,4H2,1H3,(H,14,15)
InChIKeyJQGZKQRITJGGER-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.67
Rot. Bonds4

About S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate

S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate (PubChem CID 169457942) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
PubChem CID169457942
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC NameS-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc2[nH]cc(C=O)c2c1
InChIInChI=1S/C13H12N2O2S/c1-9(17)18-4-2-3-10-5-12-11(8-16)7-15-13(12)14-6-10/h2-3,5-8H,4H2,1H3,(H,14,15)
InChIKeyJQGZKQRITJGGER-UHFFFAOYSA-N
XLogP2.67
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169472347
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668
5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
CID 169457605
methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169457274
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456965
S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
CID 169458583
S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170480192

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate (CID 169457942) is S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cnc2[nH]cc(C=O)c2c1.
What is the InChIKey of S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate?
The InChIKey is JQGZKQRITJGGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9(17)18-4-2-3-10-5-12-11(8-16)7-15-13(12)14-6-10/h2-3,5-8H,4H2,1H3,(H,14,15).
What are the key properties of S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate?
S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate has a molecular weight of 260.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).