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

C18H19F3N2O3S2 — CID 155835104

IUPAC(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H]3CN(c4ccsc4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2OS2.C2HF3O2/c1-11-2-3-14(21-11)8-17-6-12-7-18(13-4-5-20-10-13)16(19)15(12)9-17;3-2(4,5)1(6)7/h2-5,10,12,15H,6-9H2,1H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyZKFJBAOHXQSHKQ-NXCSSKFKSA-N
MW432.49 g/mol
LogP3.85
Rot. Bonds3

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

(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155835104) has the molecular formula C18H19F3N2O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155835104
Molecular FormulaC18H19F3N2O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H]3CN(c4ccsc4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2OS2.C2HF3O2/c1-11-2-3-14(21-11)8-17-6-12-7-18(13-4-5-20-10-13)16(19)15(12)9-17;3-2(4,5)1(6)7/h2-5,10,12,15H,6-9H2,1H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyZKFJBAOHXQSHKQ-NXCSSKFKSA-N
XLogP3.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376777
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376783
(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022018
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022118
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022285
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124243601
(3aS,6aR)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124812752
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 133136524
(3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155824179
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155828768
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155829814
2-(5-Methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834946

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155835104) is (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H]3CN(c4ccsc4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZKFJBAOHXQSHKQ-NXCSSKFKSA-N. The full InChI is InChI=1S/C16H18N2OS2.C2HF3O2/c1-11-2-3-14(21-11)8-17-6-12-7-18(13-4-5-20-10-13)16(19)15(12)9-17;3-2(4,5)1(6)7/h2-5,10,12,15H,6-9H2,1H3;(H,6,7)/t12-,15-;/m0./s1.
What are the key properties of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).