(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

C12H13BrN2O3S — CID 11913849

IUPAC(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2cccc(Br)c2)[C@H]2CS(=O)(=O)C[C@@H]2N1
InChIInChI=1S/C12H13BrN2O3S/c13-8-2-1-3-9(4-8)15-5-12(16)14-10-6-19(17,18)7-11(10)15/h1-4,10-11H,5-7H2,(H,14,16)/t10-,11-/m0/s1
InChIKeyGCUWSIIQVWJRJG-QWRGUYRKSA-N
MW345.22 g/mol
LogP0.55
Rot. Bonds1

About (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913849) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913849
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2cccc(Br)c2)[C@H]2CS(=O)(=O)C[C@@H]2N1
InChIInChI=1S/C12H13BrN2O3S/c13-8-2-1-3-9(4-8)15-5-12(16)14-10-6-19(17,18)7-11(10)15/h1-4,10-11H,5-7H2,(H,14,16)/t10-,11-/m0/s1
InChIKeyGCUWSIIQVWJRJG-QWRGUYRKSA-N
XLogP0.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913849) is (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is O=C1CN(c2cccc(Br)c2)[C@H]2CS(=O)(=O)C[C@@H]2N1.
What is the InChIKey of (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is GCUWSIIQVWJRJG-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-8-2-1-3-9(4-8)15-5-12(16)14-10-6-19(17,18)7-11(10)15/h1-4,10-11H,5-7H2,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 345.22 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).