[3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate

C15H13F3N4O5S — CID 146192619

IUPAC[3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1nc2c(CN)scc2c(=O)n1C1CCC(=O)N(OC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C15H13F3N4O5S/c1-6-20-11-7(5-28-9(11)4-19)12(24)21(6)8-2-3-10(23)22(13(8)25)27-14(26)15(16,17)18/h5,8H,2-4,19H2,1H3
InChIKeyQLSJQALZFXPHNI-UHFFFAOYSA-N
MW418.35 g/mol
LogP0.94
Rot. Bonds3

About [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate

[3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146192619) has the molecular formula C15H13F3N4O5S and a molecular weight of 418.35 g/mol. Its IUPAC name is [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146192619
Molecular FormulaC15H13F3N4O5S
Molecular Weight418.35 g/mol
Exact Mass418.06
IUPAC Name[3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1nc2c(CN)scc2c(=O)n1C1CCC(=O)N(OC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C15H13F3N4O5S/c1-6-20-11-7(5-28-9(11)4-19)12(24)21(6)8-2-3-10(23)22(13(8)25)27-14(26)15(16,17)18/h5,8H,2-4,19H2,1H3
InChIKeyQLSJQALZFXPHNI-UHFFFAOYSA-N
XLogP0.94
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate (CID 146192619) is [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate is Cc1nc2c(CN)scc2c(=O)n1C1CCC(=O)N(OC(=O)C(F)(F)F)C1=O.
What is the InChIKey of [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QLSJQALZFXPHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O5S/c1-6-20-11-7(5-28-9(11)4-19)12(24)21(6)8-2-3-10(23)22(13(8)25)27-14(26)15(16,17)18/h5,8H,2-4,19H2,1H3.
What are the key properties of [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate?
[3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 418.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]-2,6-dioxopiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146192619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).