1-(1-benzothiophen-7-yl)-1,4-diazepane

C13H16N2S — CID 81148431

IUPAC1-(1-benzothiophen-7-yl)-1,4-diazepane
SMILESc1cc(N2CCCNCC2)c2sccc2c1
InChIInChI=1S/C13H16N2S/c1-3-11-5-10-16-13(11)12(4-1)15-8-2-6-14-7-9-15/h1,3-5,10,14H,2,6-9H2
InChIKeyUGANJIIGQSSYBF-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.70
Rot. Bonds1

About 1-(1-benzothiophen-7-yl)-1,4-diazepane

1-(1-benzothiophen-7-yl)-1,4-diazepane (PubChem CID 81148431) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-1,4-diazepane
PubChem CID81148431
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1-(1-benzothiophen-7-yl)-1,4-diazepane
SMILESc1cc(N2CCCNCC2)c2sccc2c1
InChIInChI=1S/C13H16N2S/c1-3-11-5-10-16-13(11)12(4-1)15-8-2-6-14-7-9-15/h1,3-5,10,14H,2,6-9H2
InChIKeyUGANJIIGQSSYBF-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-1,4-diazepane?
The IUPAC name of 1-(1-benzothiophen-7-yl)-1,4-diazepane (CID 81148431) is 1-(1-benzothiophen-7-yl)-1,4-diazepane.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-1,4-diazepane?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-1,4-diazepane is c1cc(N2CCCNCC2)c2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-1,4-diazepane?
The InChIKey is UGANJIIGQSSYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-11-5-10-16-13(11)12(4-1)15-8-2-6-14-7-9-15/h1,3-5,10,14H,2,6-9H2.
What are the key properties of 1-(1-benzothiophen-7-yl)-1,4-diazepane?
1-(1-benzothiophen-7-yl)-1,4-diazepane has a molecular weight of 232.35 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 1-(1-benzothiophen-7-yl)-1,4-diazepane is sourced from PubChem (CID 81148431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).