8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C16H22F3N3O6S — CID 155864219

IUPAC8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4S.C2HF3O2/c1-3-21-7-11-4-5-22(18,19)14(11)8-17(9-14)12-6-13(20-2)16-10-15-12;3-2(4,5)1(6)7/h6,10-11H,3-5,7-9H2,1-2H3;(H,6,7)
InChIKeyQAAQQABTSHZEFC-UHFFFAOYSA-N
MW441.43 g/mol
LogP1.15
Rot. Bonds5

About 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155864219) has the molecular formula C16H22F3N3O6S and a molecular weight of 441.43 g/mol. Its IUPAC name is 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155864219
Molecular FormulaC16H22F3N3O6S
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Name8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4S.C2HF3O2/c1-3-21-7-11-4-5-22(18,19)14(11)8-17(9-14)12-6-13(20-2)16-10-15-12;3-2(4,5)1(6)7/h6,10-11H,3-5,7-9H2,1-2H3;(H,6,7)
InChIKeyQAAQQABTSHZEFC-UHFFFAOYSA-N
XLogP1.15
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155864219) is 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCOCC1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is QAAQQABTSHZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.C2HF3O2/c1-3-21-7-11-4-5-22(18,19)14(11)8-17(9-14)12-6-13(20-2)16-10-15-12;3-2(4,5)1(6)7/h6,10-11H,3-5,7-9H2,1-2H3;(H,6,7).
What are the key properties of 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 441.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).