11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile

C17H16N2S — CID 20535753

IUPAC11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESN#CC1(CCN)c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H16N2S/c18-10-9-17(12-19)14-6-2-1-5-13(14)11-20-16-8-4-3-7-15(16)17/h1-8H,9-11,18H2
InChIKeyKHOJWTAZDGHDDQ-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.45
Rot. Bonds2

About 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile

11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile (PubChem CID 20535753) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile.

Molecular Properties

Compound Name11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile
PubChem CID20535753
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESN#CC1(CCN)c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H16N2S/c18-10-9-17(12-19)14-6-2-1-5-13(14)11-20-16-8-4-3-7-15(16)17/h1-8H,9-11,18H2
InChIKeyKHOJWTAZDGHDDQ-UHFFFAOYSA-N
XLogP3.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The IUPAC name of 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile (CID 20535753) is 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile.
What is the SMILES notation for 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The canonical SMILES for 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile is N#CC1(CCN)c2ccccc2CSc2ccccc21.
What is the InChIKey of 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The InChIKey is KHOJWTAZDGHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-10-9-17(12-19)14-6-2-1-5-13(14)11-20-16-8-4-3-7-15(16)17/h1-8H,9-11,18H2.
What are the key properties of 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile?
11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile is sourced from PubChem (CID 20535753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).