2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol

C11H22N2O4S — CID 21498587

IUPAC2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
SMILESCC1CN(CCO)C2CS(=O)(=O)CC2N1CCO
InChIInChI=1S/C11H22N2O4S/c1-9-6-12(2-4-14)10-7-18(16,17)8-11(10)13(9)3-5-15/h9-11,14-15H,2-8H2,1H3
InChIKeyZXGHDPMTWLIFFP-UHFFFAOYSA-N
MW278.37 g/mol
LogP-1.86
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol

2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol (PubChem CID 21498587) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
PubChem CID21498587
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
SMILESCC1CN(CCO)C2CS(=O)(=O)CC2N1CCO
InChIInChI=1S/C11H22N2O4S/c1-9-6-12(2-4-14)10-7-18(16,17)8-11(10)13(9)3-5-15/h9-11,14-15H,2-8H2,1H3
InChIKeyZXGHDPMTWLIFFP-UHFFFAOYSA-N
XLogP-1.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol?
The IUPAC name of 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol (CID 21498587) is 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol is CC1CN(CCO)C2CS(=O)(=O)CC2N1CCO.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol?
The InChIKey is ZXGHDPMTWLIFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9-6-12(2-4-14)10-7-18(16,17)8-11(10)13(9)3-5-15/h9-11,14-15H,2-8H2,1H3.
What are the key properties of 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol?
2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol has a molecular weight of 278.37 g/mol, XLogP of -1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol is sourced from PubChem (CID 21498587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).