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

C14H22N4O3S — CID 70779508

IUPAC[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)CN1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-10(2)7-17-5-6-18(14(19)11-3-4-15-16-11)13-9-22(20,21)8-12(13)17/h3-4,10,12-13H,5-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
InChIKeyXULNLJVHERCULU-OLZOCXBDSA-N
MW326.42 g/mol
LogP-0.01
Rot. Bonds3

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

[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 70779508) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID70779508
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)CN1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-10(2)7-17-5-6-18(14(19)11-3-4-15-16-11)13-9-22(20,21)8-12(13)17/h3-4,10,12-13H,5-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
InChIKeyXULNLJVHERCULU-OLZOCXBDSA-N
XLogP-0.01
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone (CID 70779508) is [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone is CC(C)CN1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is XULNLJVHERCULU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-10(2)7-17-5-6-18(14(19)11-3-4-15-16-11)13-9-22(20,21)8-12(13)17/h3-4,10,12-13H,5-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 326.42 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 70779508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).