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

C20H21F3N2O3S — CID 155837055

IUPAC2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3CN(c4ccccc4)C(=O)C3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2OS.C2HF3O2/c1-13-7-8-16(22-13)11-19-9-14-10-20(18(21)17(14)12-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,14,17H,9-12H2,1H3;(H,6,7)
InChIKeyLBVAYNRCRKXKEG-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.78
Rot. Bonds3

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

2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155837055) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155837055
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3CN(c4ccccc4)C(=O)C3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2OS.C2HF3O2/c1-13-7-8-16(22-13)11-19-9-14-10-20(18(21)17(14)12-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,14,17H,9-12H2,1H3;(H,6,7)
InChIKeyLBVAYNRCRKXKEG-UHFFFAOYSA-N
XLogP3.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155837055) is 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3CN(c4ccccc4)C(=O)C3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is LBVAYNRCRKXKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS.C2HF3O2/c1-13-7-8-16(22-13)11-19-9-14-10-20(18(21)17(14)12-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,14,17H,9-12H2,1H3;(H,6,7).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 426.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).