1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one

C14H22N4O5S2 — CID 70730422

IUPAC1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O5S2/c1-10(2)14(19)17-4-5-18(12-8-24(20,21)7-11(12)17)25(22,23)13-6-16(3)9-15-13/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyLOIQCPIEAVGXQM-NEPJUHHUSA-N
MW390.49 g/mol
LogP-0.93
Rot. Bonds3

About 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one

1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one (PubChem CID 70730422) has the molecular formula C14H22N4O5S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one
PubChem CID70730422
Molecular FormulaC14H22N4O5S2
Molecular Weight390.49 g/mol
Exact Mass390.10
IUPAC Name1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O5S2/c1-10(2)14(19)17-4-5-18(12-8-24(20,21)7-11(12)17)25(22,23)13-6-16(3)9-15-13/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyLOIQCPIEAVGXQM-NEPJUHHUSA-N
XLogP-0.93
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one (CID 70730422) is 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one?
The InChIKey is LOIQCPIEAVGXQM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N4O5S2/c1-10(2)14(19)17-4-5-18(12-8-24(20,21)7-11(12)17)25(22,23)13-6-16(3)9-15-13/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one?
1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one has a molecular weight of 390.49 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70730422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).