[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

C17H19FN2O2S — CID 120658024

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)sc2cccc(F)c12
InChIInChI=1S/C17H19FN2O2S/c1-22-9-12-15-13(18)3-2-4-14(15)23-16(12)17(21)20-7-10-5-19-6-11(10)8-20/h2-4,10-11,19H,5-9H2,1H3/t10-,11+
InChIKeyLNQDYNYQFOQWBO-PHIMTYICSA-N
MW334.42 g/mol
LogP2.48
Rot. Bonds3

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 120658024) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
PubChem CID120658024
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)sc2cccc(F)c12
InChIInChI=1S/C17H19FN2O2S/c1-22-9-12-15-13(18)3-2-4-14(15)23-16(12)17(21)20-7-10-5-19-6-11(10)8-20/h2-4,10-11,19H,5-9H2,1H3/t10-,11+
InChIKeyLNQDYNYQFOQWBO-PHIMTYICSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120660147
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576963
4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395446
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256508
(3R)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686191
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (CID 120658024) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is COCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)sc2cccc(F)c12.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is LNQDYNYQFOQWBO-PHIMTYICSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-22-9-12-15-13(18)3-2-4-14(15)23-16(12)17(21)20-7-10-5-19-6-11(10)8-20/h2-4,10-11,19H,5-9H2,1H3/t10-,11+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 120658024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).