3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde

C12H12N4OS — CID 177202596

IUPAC3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde
SMILESO=Cc1cc2ncc(N3CC4CNCC43)nc2s1
InChIInChI=1S/C12H12N4OS/c17-6-8-1-9-12(18-8)15-11(4-14-9)16-5-7-2-13-3-10(7)16/h1,4,6-7,10,13H,2-3,5H2
InChIKeyASXFXYFWUGNYCA-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.91
Rot. Bonds2

About 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde

3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde (PubChem CID 177202596) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde.

Molecular Properties

Compound Name3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde
PubChem CID177202596
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde
SMILESO=Cc1cc2ncc(N3CC4CNCC43)nc2s1
InChIInChI=1S/C12H12N4OS/c17-6-8-1-9-12(18-8)15-11(4-14-9)16-5-7-2-13-3-10(7)16/h1,4,6-7,10,13H,2-3,5H2
InChIKeyASXFXYFWUGNYCA-UHFFFAOYSA-N
XLogP0.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
The IUPAC name of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde (CID 177202596) is 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde.
What is the SMILES notation for 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
The canonical SMILES for 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde is O=Cc1cc2ncc(N3CC4CNCC43)nc2s1.
What is the InChIKey of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
The InChIKey is ASXFXYFWUGNYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c17-6-8-1-9-12(18-8)15-11(4-14-9)16-5-7-2-13-3-10(7)16/h1,4,6-7,10,13H,2-3,5H2.
What are the key properties of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde has a molecular weight of 260.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde is sourced from PubChem (CID 177202596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).