[7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C16H18FN3OS — CID 143853906

IUPAC[7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESC=C(/C=C/C)c1cnc2c(n1)c(C(=O)C(C)(C)C)cn2SF
InChIInChI=1S/C16H18FN3OS/c1-6-7-10(2)12-8-18-15-13(19-12)11(9-20(15)22-17)14(21)16(3,4)5/h6-9H,2H2,1,3-5H3/b7-6+
InChIKeyYTHBRVLPHPZPTD-VOTSOKGWSA-N
MW319.41 g/mol
LogP4.63
Rot. Bonds4

About [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 143853906) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID143853906
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name[7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESC=C(/C=C/C)c1cnc2c(n1)c(C(=O)C(C)(C)C)cn2SF
InChIInChI=1S/C16H18FN3OS/c1-6-7-10(2)12-8-18-15-13(19-12)11(9-20(15)22-17)14(21)16(3,4)5/h6-9H,2H2,1,3-5H3/b7-6+
InChIKeyYTHBRVLPHPZPTD-VOTSOKGWSA-N
XLogP4.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 57829593
1-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 57829648
1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540824
1-[2-(2-Fluoro-phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethyl-propan-1-one
CID 59541060
1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 67201577
1-[3-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 67371923
7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 123597423
[7-(3,3-Dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605561
1-[2-(2-fluoroanilino)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 141348256
1-[2-(3-fluoroanilino)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 141348263
[2-Bromo-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 143853738
[7-(2,2-Dimethylpropanoyl)-2-(2-methylimidazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 143854061

Frequently Asked Questions

What is the IUPAC name of [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 143853906) is [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is C=C(/C=C/C)c1cnc2c(n1)c(C(=O)C(C)(C)C)cn2SF.
What is the InChIKey of [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is YTHBRVLPHPZPTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-6-7-10(2)12-8-18-15-13(19-12)11(9-20(15)22-17)14(21)16(3,4)5/h6-9H,2H2,1,3-5H3/b7-6+.
What are the key properties of [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 319.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,2-dimethylpropanoyl)-2-[(3E)-penta-1,3-dien-2-yl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 143853906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).