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

C13H14N4OS — CID 170747498

IUPAC3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde
SMILESCN1CC2CN(c3cnc4cc(C=O)sc4n3)C2C1
InChIInChI=1S/C13H14N4OS/c1-16-4-8-5-17(11(8)6-16)12-3-14-10-2-9(7-18)19-13(10)15-12/h2-3,7-8,11H,4-6H2,1H3
InChIKeyYVMVWLCULYBAKU-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.25
Rot. Bonds2

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

3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde (PubChem CID 170747498) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde.

Molecular Properties

Compound Name3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde
PubChem CID170747498
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde
SMILESCN1CC2CN(c3cnc4cc(C=O)sc4n3)C2C1
InChIInChI=1S/C13H14N4OS/c1-16-4-8-5-17(11(8)6-16)12-3-14-10-2-9(7-18)19-13(10)15-12/h2-3,7-8,11H,4-6H2,1H3
InChIKeyYVMVWLCULYBAKU-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
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-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
The IUPAC name of 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde (CID 170747498) is 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde.
What is the SMILES notation for 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
The canonical SMILES for 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde is CN1CC2CN(c3cnc4cc(C=O)sc4n3)C2C1.
What is the InChIKey of 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
The InChIKey is YVMVWLCULYBAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-16-4-8-5-17(11(8)6-16)12-3-14-10-2-9(7-18)19-13(10)15-12/h2-3,7-8,11H,4-6H2,1H3.
What are the key properties of 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde?
3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde has a molecular weight of 274.35 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)thieno[2,3-b]pyrazine-6-carbaldehyde is sourced from PubChem (CID 170747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).