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

C18H20F3N3O3S2 — CID 155854696

IUPAC[2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3CN(C(=O)c4cscn4)CC3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-11-2-3-14(22-11)8-18-4-12-6-19(7-13(12)5-18)16(20)15-9-21-10-17-15;3-2(4,5)1(6)7/h2-3,9-10,12-13H,4-8H2,1H3;(H,6,7)
InChIKeyWGFQQXQYANDZJU-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.35
Rot. Bonds3

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

[2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155854696) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155854696
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name[2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3CN(C(=O)c4cscn4)CC3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-11-2-3-14(22-11)8-18-4-12-6-19(7-13(12)5-18)16(20)15-9-21-10-17-15;3-2(4,5)1(6)7/h2-3,9-10,12-13H,4-8H2,1H3;(H,6,7)
InChIKeyWGFQQXQYANDZJU-UHFFFAOYSA-N
XLogP3.35
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155854696) is [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3CN(C(=O)c4cscn4)CC3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WGFQQXQYANDZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2.C2HF3O2/c1-11-2-3-14(22-11)8-18-4-12-6-19(7-13(12)5-18)16(20)15-9-21-10-17-15;3-2(4,5)1(6)7/h2-3,9-10,12-13H,4-8H2,1H3;(H,6,7).
What are the key properties of [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).