(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C17H17F3N2O3S2 — CID 127022285

IUPAC(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3cccs3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C15H16N2OS2.C2HF3O2/c18-15-14-9-16(8-13-2-1-4-20-13)6-11(14)7-17(15)12-3-5-19-10-12;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9H2;(H,6,7)/t11-,14-;/m0./s1
InChIKeyAORICZQKSYTXEF-XCBLFTOQSA-N
MW418.46 g/mol
LogP3.54
Rot. Bonds3

About (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022285) has the molecular formula C17H17F3N2O3S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022285
Molecular FormulaC17H17F3N2O3S2
Molecular Weight418.46 g/mol
Exact Mass418.06
IUPAC Name(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3cccs3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C15H16N2OS2.C2HF3O2/c18-15-14-9-16(8-13-2-1-4-20-13)6-11(14)7-17(15)12-3-5-19-10-12;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9H2;(H,6,7)/t11-,14-;/m0./s1
InChIKeyAORICZQKSYTXEF-XCBLFTOQSA-N
XLogP3.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376777
(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022018
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022118
(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 127022654
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124243601
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 133136524
(3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155824179
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155828768
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155829814
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155835104
2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155837055
(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155847553

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022285) is (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3cccs3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is AORICZQKSYTXEF-XCBLFTOQSA-N. The full InChI is InChI=1S/C15H16N2OS2.C2HF3O2/c18-15-14-9-16(8-13-2-1-4-20-13)6-11(14)7-17(15)12-3-5-19-10-12;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9H2;(H,6,7)/t11-,14-;/m0./s1.
What are the key properties of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).