3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C12H9F3N2O3S — CID 134608384

IUPAC3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(csc3C(F)(F)F)C2=O)C(=O)N1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)9-5-3-17(11(20)6(5)4-21-9)7-1-2-8(18)16-10(7)19/h4,7H,1-3H2,(H,16,18,19)
InChIKeyLEJXUSHLFRBKAC-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.53
Rot. Bonds1

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

3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 134608384) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID134608384
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(csc3C(F)(F)F)C2=O)C(=O)N1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)9-5-3-17(11(20)6(5)4-21-9)7-1-2-8(18)16-10(7)19/h4,7H,1-3H2,(H,16,18,19)
InChIKeyLEJXUSHLFRBKAC-UHFFFAOYSA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 134608384) is 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(csc3C(F)(F)F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The InChIKey is LEJXUSHLFRBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)9-5-3-17(11(20)6(5)4-21-9)7-1-2-8(18)16-10(7)19/h4,7H,1-3H2,(H,16,18,19).
What are the key properties of 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 318.28 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 134608384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).