5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H15FN2S — CID 155345728

IUPAC5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cc(N2CC3CNCC3C2)cc2sccc12
InChIInChI=1S/C14H15FN2S/c15-13-3-11(4-14-12(13)1-2-18-14)17-7-9-5-16-6-10(9)8-17/h1-4,9-10,16H,5-8H2
InChIKeyLXIONGCWFZEPHZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.70
Rot. Bonds1

About 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 155345728) has the molecular formula C14H15FN2S and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID155345728
Molecular FormulaC14H15FN2S
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cc(N2CC3CNCC3C2)cc2sccc12
InChIInChI=1S/C14H15FN2S/c15-13-3-11(4-14-12(13)1-2-18-14)17-7-9-5-16-6-10(9)8-17/h1-4,9-10,16H,5-8H2
InChIKeyLXIONGCWFZEPHZ-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 155345728) is 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Fc1cc(N2CC3CNCC3C2)cc2sccc12.
What is the InChIKey of 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LXIONGCWFZEPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S/c15-13-3-11(4-14-12(13)1-2-18-14)17-7-9-5-16-6-10(9)8-17/h1-4,9-10,16H,5-8H2.
What are the key properties of 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 262.35 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-1-benzothiophen-6-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155345728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).