4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid

C11H13N3O5S2 — CID 79096101

IUPAC4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCN3C(=O)NCC3C2)cs1
InChIInChI=1S/C11H13N3O5S2/c15-10(16)9-3-8(6-20-9)21(18,19)13-1-2-14-7(5-13)4-12-11(14)17/h3,6-7H,1-2,4-5H2,(H,12,17)(H,15,16)
InChIKeyYSLDENYPFYWYIO-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.16
Rot. Bonds3

About 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid

4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 79096101) has the molecular formula C11H13N3O5S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID79096101
Molecular FormulaC11H13N3O5S2
Molecular Weight331.38 g/mol
Exact Mass331.03
IUPAC Name4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCN3C(=O)NCC3C2)cs1
InChIInChI=1S/C11H13N3O5S2/c15-10(16)9-3-8(6-20-9)21(18,19)13-1-2-14-7(5-13)4-12-11(14)17/h3,6-7H,1-2,4-5H2,(H,12,17)(H,15,16)
InChIKeyYSLDENYPFYWYIO-UHFFFAOYSA-N
XLogP-0.16
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid (CID 79096101) is 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCN3C(=O)NCC3C2)cs1.
What is the InChIKey of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is YSLDENYPFYWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S2/c15-10(16)9-3-8(6-20-9)21(18,19)13-1-2-14-7(5-13)4-12-11(14)17/h3,6-7H,1-2,4-5H2,(H,12,17)(H,15,16).
What are the key properties of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid?
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79096101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).