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

C17H19FN2S — CID 175082587

IUPAC5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3csc(-c4ccccc4F)c3)CC2C1
InChIInChI=1S/C17H19FN2S/c1-19-7-12-9-20(10-13(12)8-19)14-6-17(21-11-14)15-4-2-3-5-16(15)18/h2-6,11-13H,7-10H2,1H3
InChIKeyWOUQBQARBQWHIS-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.55
Rot. Bonds2

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

5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 175082587) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID175082587
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3csc(-c4ccccc4F)c3)CC2C1
InChIInChI=1S/C17H19FN2S/c1-19-7-12-9-20(10-13(12)8-19)14-6-17(21-11-14)15-4-2-3-5-16(15)18/h2-6,11-13H,7-10H2,1H3
InChIKeyWOUQBQARBQWHIS-UHFFFAOYSA-N
XLogP3.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 175082587) is 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3csc(-c4ccccc4F)c3)CC2C1.
What is the InChIKey of 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is WOUQBQARBQWHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-19-7-12-9-20(10-13(12)8-19)14-6-17(21-11-14)15-4-2-3-5-16(15)18/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 302.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluorophenyl)thiophen-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 175082587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).