3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C14H14F3N3O5S — CID 134608362

IUPAC3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESNCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O3S.C2HF3O2/c13-3-9-6-4-15(12(18)7(6)5-19-9)8-1-2-10(16)14-11(8)17;3-2(4,5)1(6)7/h5,8H,1-4,13H2,(H,14,16,17);(H,6,7)
InChIKeyWOFOEANXKJSMCG-UHFFFAOYSA-N
MW393.34 g/mol
LogP0.60
Rot. Bonds2

About 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 134608362) has the molecular formula C14H14F3N3O5S and a molecular weight of 393.34 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID134608362
Molecular FormulaC14H14F3N3O5S
Molecular Weight393.34 g/mol
Exact Mass393.06
IUPAC Name3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESNCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O3S.C2HF3O2/c13-3-9-6-4-15(12(18)7(6)5-19-9)8-1-2-10(16)14-11(8)17;3-2(4,5)1(6)7/h5,8H,1-4,13H2,(H,14,16,17);(H,6,7)
InChIKeyWOFOEANXKJSMCG-UHFFFAOYSA-N
XLogP0.60
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 134608362) is 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WOFOEANXKJSMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S.C2HF3O2/c13-3-9-6-4-15(12(18)7(6)5-19-9)8-1-2-10(16)14-11(8)17;3-2(4,5)1(6)7/h5,8H,1-4,13H2,(H,14,16,17);(H,6,7).
What are the key properties of 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 393.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134608362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).