[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C13H17F3N4O3S — CID 70716266

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H17F3N4O3S/c1-2-19-3-4-20(10-7-24(22,23)6-9(10)19)12(21)8-5-11(18-17-8)13(14,15)16/h5,9-10H,2-4,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyPYXRSLHVUYTBJT-ZJUUUORDSA-N
MW366.37 g/mol
LogP0.37
Rot. Bonds2

About [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 70716266) has the molecular formula C13H17F3N4O3S and a molecular weight of 366.37 g/mol. Its IUPAC name is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID70716266
Molecular FormulaC13H17F3N4O3S
Molecular Weight366.37 g/mol
Exact Mass366.10
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H17F3N4O3S/c1-2-19-3-4-20(10-7-24(22,23)6-9(10)19)12(21)8-5-11(18-17-8)13(14,15)16/h5,9-10H,2-4,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyPYXRSLHVUYTBJT-ZJUUUORDSA-N
XLogP0.37
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 70716266) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CCN1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is PYXRSLHVUYTBJT-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17F3N4O3S/c1-2-19-3-4-20(10-7-24(22,23)6-9(10)19)12(21)8-5-11(18-17-8)13(14,15)16/h5,9-10H,2-4,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 366.37 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 70716266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).