5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H17FN2S — CID 155345763

IUPAC5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3cc(F)cc4sccc34)CC2C1
InChIInChI=1S/C15H17FN2S/c1-17-6-10-8-18(9-11(10)7-17)14-4-12(16)5-15-13(14)2-3-19-15/h2-5,10-11H,6-9H2,1H3
InChIKeyOMUPJWJJCYTXDL-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.04
Rot. Bonds1

About 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 155345763) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID155345763
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3cc(F)cc4sccc34)CC2C1
InChIInChI=1S/C15H17FN2S/c1-17-6-10-8-18(9-11(10)7-17)14-4-12(16)5-15-13(14)2-3-19-15/h2-5,10-11H,6-9H2,1H3
InChIKeyOMUPJWJJCYTXDL-UHFFFAOYSA-N
XLogP3.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 155345763) is 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3cc(F)cc4sccc34)CC2C1.
What is the InChIKey of 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is OMUPJWJJCYTXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-17-6-10-8-18(9-11(10)7-17)14-4-12(16)5-15-13(14)2-3-19-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 276.38 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155345763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).