5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C13H12F3NO4S — CID 3936610

IUPAC5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO4S/c14-13(15,16)21-10-3-1-9(2-4-10)17-11-7-22(19,20)6-8(11)5-12(17)18/h1-4,8,11H,5-7H2
InChIKeyYGNTZHFGRMGSBV-UHFFFAOYSA-N
MW335.30 g/mol
LogP1.74
Rot. Bonds2

About 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 3936610) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID3936610
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO4S/c14-13(15,16)21-10-3-1-9(2-4-10)17-11-7-22(19,20)6-8(11)5-12(17)18/h1-4,8,11H,5-7H2
InChIKeyYGNTZHFGRMGSBV-UHFFFAOYSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 3936610) is 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is YGNTZHFGRMGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c14-13(15,16)21-10-3-1-9(2-4-10)17-11-7-22(19,20)6-8(11)5-12(17)18/h1-4,8,11H,5-7H2.
What are the key properties of 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 335.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 3936610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).