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

C21H23F6N3O5S2 — CID 155854546

IUPAC(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.2C2HF3O2/c1-11-3-4-15(23-11)8-19-5-13-6-20(17(21)16(13)9-19)7-14-10-22-12(2)18-14;2*3-2(4,5)1(6)7/h3-4,10,13,16H,5-9H2,1-2H3;2*(H,6,7)/t13-,16-;;/m0../s1
InChIKeyZTUABVPRXUBTGI-SYQYBFJOSA-N
MW575.55 g/mol
LogP4.18
Rot. Bonds4

About (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854546) has the molecular formula C21H23F6N3O5S2 and a molecular weight of 575.55 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854546
Molecular FormulaC21H23F6N3O5S2
Molecular Weight575.55 g/mol
Exact Mass575.10
IUPAC Name(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.2C2HF3O2/c1-11-3-4-15(23-11)8-19-5-13-6-20(17(21)16(13)9-19)7-14-10-22-12(2)18-14;2*3-2(4,5)1(6)7/h3-4,10,13,16H,5-9H2,1-2H3;2*(H,6,7)/t13-,16-;;/m0../s1
InChIKeyZTUABVPRXUBTGI-SYQYBFJOSA-N
XLogP4.18
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155854546) is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)s1.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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZTUABVPRXUBTGI-SYQYBFJOSA-N. The full InChI is InChI=1S/C17H21N3OS2.2C2HF3O2/c1-11-3-4-15(23-11)8-19-5-13-6-20(17(21)16(13)9-19)7-14-10-22-12(2)18-14;2*3-2(4,5)1(6)7/h3-4,10,13,16H,5-9H2,1-2H3;2*(H,6,7)/t13-,16-;;/m0../s1.
What are the key properties of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.55 g/mol, XLogP of 4.18, 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-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).