1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid

C17H18F3N3O3S2 — CID 155852853

IUPAC1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2CN(Cc3ccsc3)CC2C1
InChIInChI=1S/C15H17N3OS2.C2HF3O2/c19-15(14-9-21-10-16-14)18-6-12-4-17(5-13(12)7-18)3-11-1-2-20-8-11;3-2(4,5)1(6)7/h1-2,8-10,12-13H,3-7H2;(H,6,7)
InChIKeyFWRBATXLAAFDHI-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.04
Rot. Bonds3

About 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid

1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155852853) has the molecular formula C17H18F3N3O3S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155852853
Molecular FormulaC17H18F3N3O3S2
Molecular Weight433.48 g/mol
Exact Mass433.07
IUPAC Name1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2CN(Cc3ccsc3)CC2C1
InChIInChI=1S/C15H17N3OS2.C2HF3O2/c19-15(14-9-21-10-16-14)18-6-12-4-17(5-13(12)7-18)3-11-1-2-20-8-11;3-2(4,5)1(6)7/h1-2,8-10,12-13H,3-7H2;(H,6,7)
InChIKeyFWRBATXLAAFDHI-UHFFFAOYSA-N
XLogP3.04
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155852853) is 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2CN(Cc3ccsc3)CC2C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FWRBATXLAAFDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2.C2HF3O2/c19-15(14-9-21-10-16-14)18-6-12-4-17(5-13(12)7-18)3-11-1-2-20-8-11;3-2(4,5)1(6)7/h1-2,8-10,12-13H,3-7H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 433.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).