2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile

C13H13BrN4S — CID 141157014

IUPAC2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile
SMILESN#Cc1cnc(N[C@H]2CCCNC2)c2cc(Br)sc12
InChIInChI=1S/C13H13BrN4S/c14-11-4-10-12(19-11)8(5-15)6-17-13(10)18-9-2-1-3-16-7-9/h4,6,9,16H,1-3,7H2,(H,17,18)/t9-/m0/s1
InChIKeyZOOLNUOBOSGACK-VIFPVBQESA-N
MW337.25 g/mol
LogP3.09
Rot. Bonds2

About 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile

2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile (PubChem CID 141157014) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile
PubChem CID141157014
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile
SMILESN#Cc1cnc(N[C@H]2CCCNC2)c2cc(Br)sc12
InChIInChI=1S/C13H13BrN4S/c14-11-4-10-12(19-11)8(5-15)6-17-13(10)18-9-2-1-3-16-7-9/h4,6,9,16H,1-3,7H2,(H,17,18)/t9-/m0/s1
InChIKeyZOOLNUOBOSGACK-VIFPVBQESA-N
XLogP3.09
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile (CID 141157014) is 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile is N#Cc1cnc(N[C@H]2CCCNC2)c2cc(Br)sc12.
What is the InChIKey of 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile?
The InChIKey is ZOOLNUOBOSGACK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrN4S/c14-11-4-10-12(19-11)8(5-15)6-17-13(10)18-9-2-1-3-16-7-9/h4,6,9,16H,1-3,7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile?
2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile has a molecular weight of 337.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 141157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).