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

C10H12BrN3O3S2 — CID 79095575

IUPAC7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(S(=O)(=O)c3ccc(Br)s3)CCN12
InChIInChI=1S/C10H12BrN3O3S2/c11-8-1-2-9(18-8)19(16,17)13-3-4-14-7(6-13)5-12-10(14)15/h1-2,7H,3-6H2,(H,12,15)
InChIKeyXLOBCJXJCKVXAS-UHFFFAOYSA-N
MW366.26 g/mol
LogP0.91
Rot. Bonds2

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

7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79095575) has the molecular formula C10H12BrN3O3S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79095575
Molecular FormulaC10H12BrN3O3S2
Molecular Weight366.26 g/mol
Exact Mass364.95
IUPAC Name7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(S(=O)(=O)c3ccc(Br)s3)CCN12
InChIInChI=1S/C10H12BrN3O3S2/c11-8-1-2-9(18-8)19(16,17)13-3-4-14-7(6-13)5-12-10(14)15/h1-2,7H,3-6H2,(H,12,15)
InChIKeyXLOBCJXJCKVXAS-UHFFFAOYSA-N
XLogP0.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79095575) is 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(S(=O)(=O)c3ccc(Br)s3)CCN12.
What is the InChIKey of 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is XLOBCJXJCKVXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3S2/c11-8-1-2-9(18-8)19(16,17)13-3-4-14-7(6-13)5-12-10(14)15/h1-2,7H,3-6H2,(H,12,15).
What are the key properties of 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 366.26 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79095575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).