2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C12H17F3N4O4S2 — CID 155863170

IUPAC2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O2S2.C2HF3O2/c1-2-18(15,16)14-6-4-8-9(14)3-5-13(8)10-12-11-7-17-10;3-2(4,5)1(6)7/h7-9H,2-6H2,1H3;(H,6,7)/t8-,9+;/m0./s1
InChIKeyIFKKCYYQZCQWFE-OULXEKPRSA-N
MW402.42 g/mol
LogP1.17
Rot. Bonds3

About 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 155863170) has the molecular formula C12H17F3N4O4S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID155863170
Molecular FormulaC12H17F3N4O4S2
Molecular Weight402.42 g/mol
Exact Mass402.06
IUPAC Name2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O2S2.C2HF3O2/c1-2-18(15,16)14-6-4-8-9(14)3-5-13(8)10-12-11-7-17-10;3-2(4,5)1(6)7/h7-9H,2-6H2,1H3;(H,6,7)/t8-,9+;/m0./s1
InChIKeyIFKKCYYQZCQWFE-OULXEKPRSA-N
XLogP1.17
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 155863170) is 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is IFKKCYYQZCQWFE-OULXEKPRSA-N. The full InChI is InChI=1S/C10H16N4O2S2.C2HF3O2/c1-2-18(15,16)14-6-4-8-9(14)3-5-13(8)10-12-11-7-17-10;3-2(4,5)1(6)7/h7-9H,2-6H2,1H3;(H,6,7)/t8-,9+;/m0./s1.
What are the key properties of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 402.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).