2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C11H14BrN3OS — CID 79091544

IUPAC2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1N(Cc2sccc2Br)CC2CNCCN12
InChIInChI=1S/C11H14BrN3OS/c12-9-1-4-17-10(9)7-14-6-8-5-13-2-3-15(8)11(14)16/h1,4,8,13H,2-3,5-7H2
InChIKeyCHGVYWTWQWJRIQ-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.72
Rot. Bonds2

About 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79091544) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79091544
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1N(Cc2sccc2Br)CC2CNCCN12
InChIInChI=1S/C11H14BrN3OS/c12-9-1-4-17-10(9)7-14-6-8-5-13-2-3-15(8)11(14)16/h1,4,8,13H,2-3,5-7H2
InChIKeyCHGVYWTWQWJRIQ-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79091544) is 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1N(Cc2sccc2Br)CC2CNCCN12.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is CHGVYWTWQWJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c12-9-1-4-17-10(9)7-14-6-8-5-13-2-3-15(8)11(14)16/h1,4,8,13H,2-3,5-7H2.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 316.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79091544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).