1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine

C19H20N2S — CID 90475724

IUPAC1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(C2=c3ccccc3=CSc3ccccc32)C1
InChIInChI=1S/C19H20N2S/c1-20(2)15-11-21(12-15)19-16-8-4-3-7-14(16)13-22-18-10-6-5-9-17(18)19/h3-10,13,15H,11-12H2,1-2H3
InChIKeyJMRATCSXXXYGJD-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.93
Rot. Bonds2

About 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine

1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine (PubChem CID 90475724) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine
PubChem CID90475724
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(C2=c3ccccc3=CSc3ccccc32)C1
InChIInChI=1S/C19H20N2S/c1-20(2)15-11-21(12-15)19-16-8-4-3-7-14(16)13-22-18-10-6-5-9-17(18)19/h3-10,13,15H,11-12H2,1-2H3
InChIKeyJMRATCSXXXYGJD-UHFFFAOYSA-N
XLogP1.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine (CID 90475724) is 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine is CN(C)C1CN(C2=c3ccccc3=CSc3ccccc32)C1.
What is the InChIKey of 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine?
The InChIKey is JMRATCSXXXYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-20(2)15-11-21(12-15)19-16-8-4-3-7-14(16)13-22-18-10-6-5-9-17(18)19/h3-10,13,15H,11-12H2,1-2H3.
What are the key properties of 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine?
1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine has a molecular weight of 308.45 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[c][1]benzothiepin-11-yl-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 90475724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).