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

C15H18N2S — CID 155345643

IUPAC5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3cccc4sccc34)CC2C1
InChIInChI=1S/C15H18N2S/c1-16-7-11-9-17(10-12(11)8-16)14-3-2-4-15-13(14)5-6-18-15/h2-6,11-12H,7-10H2,1H3
InChIKeyNADDEUMFZMEJNL-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.90
Rot. Bonds1

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

5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 155345643) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID155345643
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3cccc4sccc34)CC2C1
InChIInChI=1S/C15H18N2S/c1-16-7-11-9-17(10-12(11)8-16)14-3-2-4-15-13(14)5-6-18-15/h2-6,11-12H,7-10H2,1H3
InChIKeyNADDEUMFZMEJNL-UHFFFAOYSA-N
XLogP2.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 155345643) is 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3cccc4sccc34)CC2C1.
What is the InChIKey of 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NADDEUMFZMEJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-16-7-11-9-17(10-12(11)8-16)14-3-2-4-15-13(14)5-6-18-15/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 258.39 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155345643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).