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

C16H20F3N3O4S — CID 155856679

IUPAC2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O2S.C2HF3O2/c1-15(2)13(18)8-16-5-10-6-17(11-3-4-20-9-11)14(19)12(10)7-16;3-2(4,5)1(6)7/h3-4,9-10,12H,5-8H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeySYHYZCSCWWJPHN-JGAZGGJJSA-N
MW407.41 g/mol
LogP1.36
Rot. Bonds3

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

2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155856679) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155856679
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O2S.C2HF3O2/c1-15(2)13(18)8-16-5-10-6-17(11-3-4-20-9-11)14(19)12(10)7-16;3-2(4,5)1(6)7/h3-4,9-10,12H,5-8H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeySYHYZCSCWWJPHN-JGAZGGJJSA-N
XLogP1.36
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155856679) is 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SYHYZCSCWWJPHN-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H19N3O2S.C2HF3O2/c1-15(2)13(18)8-16-5-10-6-17(11-3-4-20-9-11)14(19)12(10)7-16;3-2(4,5)1(6)7/h3-4,9-10,12H,5-8H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 407.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).