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

C13H13F3N2O3S — CID 11913844

IUPAC(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccc(C(F)(F)F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1
InChIInChI=1S/C13H13F3N2O3S/c14-13(15,16)8-1-3-9(4-2-8)18-5-12(19)17-10-6-22(20,21)7-11(10)18/h1-4,10-11H,5-7H2,(H,17,19)/t10-,11+/m1/s1
InChIKeyDVGKOOJBOIXMCC-MNOVXSKESA-N
MW334.32 g/mol
LogP0.81
Rot. Bonds1

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

(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913844) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913844
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccc(C(F)(F)F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1
InChIInChI=1S/C13H13F3N2O3S/c14-13(15,16)8-1-3-9(4-2-8)18-5-12(19)17-10-6-22(20,21)7-11(10)18/h1-4,10-11H,5-7H2,(H,17,19)/t10-,11+/m1/s1
InChIKeyDVGKOOJBOIXMCC-MNOVXSKESA-N
XLogP0.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913844) is (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is O=C1CN(c2ccc(C(F)(F)F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1.
What is the InChIKey of (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is DVGKOOJBOIXMCC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c14-13(15,16)8-1-3-9(4-2-8)18-5-12(19)17-10-6-22(20,21)7-11(10)18/h1-4,10-11H,5-7H2,(H,17,19)/t10-,11+/m1/s1.
What are the key properties of (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 334.32 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).