3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C15H15F3N4O5S — CID 146192618

IUPAC3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(CN)scc2c(=O)n1C1CCC(=O)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N4O3S.C2HF3O2/c1-6-15-11-7(5-21-9(11)4-14)13(20)17(6)8-2-3-10(18)16-12(8)19;3-2(4,5)1(6)7/h5,8H,2-4,14H2,1H3,(H,16,18,19);(H,6,7)
InChIKeyQBSJHTIGFMBUIJ-UHFFFAOYSA-N
MW420.37 g/mol
LogP0.84
Rot. Bonds2

About 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 146192618) has the molecular formula C15H15F3N4O5S and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID146192618
Molecular FormulaC15H15F3N4O5S
Molecular Weight420.37 g/mol
Exact Mass420.07
IUPAC Name3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(CN)scc2c(=O)n1C1CCC(=O)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N4O3S.C2HF3O2/c1-6-15-11-7(5-21-9(11)4-14)13(20)17(6)8-2-3-10(18)16-12(8)19;3-2(4,5)1(6)7/h5,8H,2-4,14H2,1H3,(H,16,18,19);(H,6,7)
InChIKeyQBSJHTIGFMBUIJ-UHFFFAOYSA-N
XLogP0.84
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 146192618) is 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is Cc1nc2c(CN)scc2c(=O)n1C1CCC(=O)NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is QBSJHTIGFMBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S.C2HF3O2/c1-6-15-11-7(5-21-9(11)4-14)13(20)17(6)8-2-3-10(18)16-12(8)19;3-2(4,5)1(6)7/h5,8H,2-4,14H2,1H3,(H,16,18,19);(H,6,7).
What are the key properties of 3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[7-(aminomethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 420.37 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 8 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]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146192618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).