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

C20H21F6N3O5S2 — CID 155854897

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

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854897) has the molecular formula C20H21F6N3O5S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854897
• Molecular Formula: C20H21F6N3O5S2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.08
• IUPAC Name: (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2C[C@@H]3CN(Cc4ccsc4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19N3OS2.2C2HF3O2/c1-11-17-14(10-22-11)7-19-6-13-5-18(8-15(13)16(19)20)4-12-2-3-21-9-12;2*3-2(4,5)1(6)7/h2-3,9-10,13,15H,4-8H2,1H3;2*(H,6,7)/t13-,15-;;/m0../s1
• InChIKey: ADYVVWQHLVGFSW-USQKXAEFSA-N
• XLogP: 3.87
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155854897) is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C[C@@H]3CN(Cc4ccsc4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ADYVVWQHLVGFSW-USQKXAEFSA-N. The full InChI is InChI=1S/C16H19N3OS2.2C2HF3O2/c1-11-17-14(10-22-11)7-19-6-13-5-18(8-15(13)16(19)20)4-12-2-3-21-9-12;2*3-2(4,5)1(6)7/h2-3,9-10,13,15H,4-8H2,1H3;2*(H,6,7)/t13-,15-;;/m0../s1.

What are the key properties of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).