3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione

C12H8F2N2O4S — CID 135139263

IUPAC3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCC(N2C(=O)c3csc(C(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C12H8F2N2O4S/c13-9(14)8-7-4(3-21-8)11(19)16(12(7)20)5-1-2-6(17)15-10(5)18/h3,5,9H,1-2H2,(H,15,17,18)
InChIKeyMIDYYBPBHCEINA-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.09
Rot. Bonds2

About 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione

3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 135139263) has the molecular formula C12H8F2N2O4S and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID135139263
Molecular FormulaC12H8F2N2O4S
Molecular Weight314.27 g/mol
Exact Mass314.02
IUPAC Name3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCC(N2C(=O)c3csc(C(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C12H8F2N2O4S/c13-9(14)8-7-4(3-21-8)11(19)16(12(7)20)5-1-2-6(17)15-10(5)18/h3,5,9H,1-2H2,(H,15,17,18)
InChIKeyMIDYYBPBHCEINA-UHFFFAOYSA-N
XLogP1.09
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione (CID 135139263) is 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione is O=C1CCC(N2C(=O)c3csc(C(F)F)c3C2=O)C(=O)N1.
What is the InChIKey of 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is MIDYYBPBHCEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4S/c13-9(14)8-7-4(3-21-8)11(19)16(12(7)20)5-1-2-6(17)15-10(5)18/h3,5,9H,1-2H2,(H,15,17,18).
What are the key properties of 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione?
3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 314.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 135139263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).