2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione

C25H22N2O2S — CID 50852425

IUPAC2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione
SMILESCN(CCN1C(=O)c2ccccc2C1=O)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C25H22N2O2S/c1-26(14-15-27-24(28)19-10-4-5-11-20(19)25(27)29)23-18-9-3-2-8-17(18)16-30-22-13-7-6-12-21(22)23/h2-13,23H,14-16H2,1H3
InChIKeyVHJABRSUVRAZHN-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.61
Rot. Bonds4

About 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione

2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione (PubChem CID 50852425) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione
PubChem CID50852425
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione
SMILESCN(CCN1C(=O)c2ccccc2C1=O)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C25H22N2O2S/c1-26(14-15-27-24(28)19-10-4-5-11-20(19)25(27)29)23-18-9-3-2-8-17(18)16-30-22-13-7-6-12-21(22)23/h2-13,23H,14-16H2,1H3
InChIKeyVHJABRSUVRAZHN-UHFFFAOYSA-N
XLogP4.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione (CID 50852425) is 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione is CN(CCN1C(=O)c2ccccc2C1=O)C1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione?
The InChIKey is VHJABRSUVRAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-26(14-15-27-24(28)19-10-4-5-11-20(19)25(27)29)23-18-9-3-2-8-17(18)16-30-22-13-7-6-12-21(22)23/h2-13,23H,14-16H2,1H3.
What are the key properties of 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione?
2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione has a molecular weight of 414.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 50852425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).