1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone

C14H15N3OS — CID 177202576

IUPAC1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2ccc(N3C[C@@H]4C[C@H]3CN4)nc2s1
InChIInChI=1S/C14H15N3OS/c1-8(18)12-4-9-2-3-13(16-14(9)19-12)17-7-10-5-11(17)6-15-10/h2-4,10-11,15H,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyCTYJWZCUSAYKPY-QWRGUYRKSA-N
MW273.36 g/mol
LogP2.05
Rot. Bonds2

About 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone

1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone (PubChem CID 177202576) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone
PubChem CID177202576
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2ccc(N3C[C@@H]4C[C@H]3CN4)nc2s1
InChIInChI=1S/C14H15N3OS/c1-8(18)12-4-9-2-3-13(16-14(9)19-12)17-7-10-5-11(17)6-15-10/h2-4,10-11,15H,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyCTYJWZCUSAYKPY-QWRGUYRKSA-N
XLogP2.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone (CID 177202576) is 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone is CC(=O)c1cc2ccc(N3C[C@@H]4C[C@H]3CN4)nc2s1.
What is the InChIKey of 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone?
The InChIKey is CTYJWZCUSAYKPY-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-8(18)12-4-9-2-3-13(16-14(9)19-12)17-7-10-5-11(17)6-15-10/h2-4,10-11,15H,5-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone?
1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone has a molecular weight of 273.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[2,3-b]pyridin-2-yl]ethanone is sourced from PubChem (CID 177202576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).