1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol

C14H28N2O6S — CID 54042763

IUPAC1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol
SMILESCOC(C(C)O)N1CCN(C(OC)C(C)O)C2CS(=O)(=O)CC21
InChIInChI=1S/C14H28N2O6S/c1-9(17)13(21-3)15-5-6-16(14(22-4)10(2)18)12-8-23(19,20)7-11(12)15/h9-14,17-18H,5-8H2,1-4H3
InChIKeyLNMQCHFLYISSFF-UHFFFAOYSA-N
MW352.45 g/mol
LogP-1.52
Rot. Bonds6

About 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol

1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol (PubChem CID 54042763) has the molecular formula C14H28N2O6S and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol
PubChem CID54042763
Molecular FormulaC14H28N2O6S
Molecular Weight352.45 g/mol
Exact Mass352.17
IUPAC Name1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol
SMILESCOC(C(C)O)N1CCN(C(OC)C(C)O)C2CS(=O)(=O)CC21
InChIInChI=1S/C14H28N2O6S/c1-9(17)13(21-3)15-5-6-16(14(22-4)10(2)18)12-8-23(19,20)7-11(12)15/h9-14,17-18H,5-8H2,1-4H3
InChIKeyLNMQCHFLYISSFF-UHFFFAOYSA-N
XLogP-1.52
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol?
The IUPAC name of 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol (CID 54042763) is 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol is COC(C(C)O)N1CCN(C(OC)C(C)O)C2CS(=O)(=O)CC21.
What is the InChIKey of 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol?
The InChIKey is LNMQCHFLYISSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O6S/c1-9(17)13(21-3)15-5-6-16(14(22-4)10(2)18)12-8-23(19,20)7-11(12)15/h9-14,17-18H,5-8H2,1-4H3.
What are the key properties of 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol?
1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol has a molecular weight of 352.45 g/mol, XLogP of -1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-1-methoxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-methoxypropan-2-ol is sourced from PubChem (CID 54042763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).