6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine

C16H20N2S — CID 155345570

IUPAC6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
SMILESc1cc(N2CCC3CNCC3CC2)c2sccc2c1
InChIInChI=1S/C16H20N2S/c1-2-12-6-9-19-16(12)15(3-1)18-7-4-13-10-17-11-14(13)5-8-18/h1-3,6,9,13-14,17H,4-5,7-8,10-11H2
InChIKeyDSAMCIQNNUVVPE-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.34
Rot. Bonds1

About 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine

6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine (PubChem CID 155345570) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine.

Molecular Properties

Compound Name6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
PubChem CID155345570
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
SMILESc1cc(N2CCC3CNCC3CC2)c2sccc2c1
InChIInChI=1S/C16H20N2S/c1-2-12-6-9-19-16(12)15(3-1)18-7-4-13-10-17-11-14(13)5-8-18/h1-3,6,9,13-14,17H,4-5,7-8,10-11H2
InChIKeyDSAMCIQNNUVVPE-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The IUPAC name of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine (CID 155345570) is 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine.
What is the SMILES notation for 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The canonical SMILES for 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine is c1cc(N2CCC3CNCC3CC2)c2sccc2c1.
What is the InChIKey of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The InChIKey is DSAMCIQNNUVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-12-6-9-19-16(12)15(3-1)18-7-4-13-10-17-11-14(13)5-8-18/h1-3,6,9,13-14,17H,4-5,7-8,10-11H2.
What are the key properties of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine has a molecular weight of 272.42 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine is sourced from PubChem (CID 155345570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).