11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile

C20H20N2S — CID 70470783

IUPAC11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
SMILESCN(C)CCC=C1c2cc(C#N)ccc2CSc2ccccc21
InChIInChI=1S/C20H20N2S/c1-22(2)11-5-7-17-18-6-3-4-8-20(18)23-14-16-10-9-15(13-21)12-19(16)17/h3-4,6-10,12H,5,11,14H2,1-2H3
InChIKeyRZUVNXGMZKKHAD-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.55
Rot. Bonds3

About 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile

11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile (PubChem CID 70470783) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile.

Molecular Properties

Compound Name11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
PubChem CID70470783
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
SMILESCN(C)CCC=C1c2cc(C#N)ccc2CSc2ccccc21
InChIInChI=1S/C20H20N2S/c1-22(2)11-5-7-17-18-6-3-4-8-20(18)23-14-16-10-9-15(13-21)12-19(16)17/h3-4,6-10,12H,5,11,14H2,1-2H3
InChIKeyRZUVNXGMZKKHAD-UHFFFAOYSA-N
XLogP4.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
CID 85037521
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
CID 15945011
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964
(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
CID 20839799
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
CID 69259794
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072

Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile?
The IUPAC name of 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile (CID 70470783) is 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile.
What is the SMILES notation for 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile?
The canonical SMILES for 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile is CN(C)CCC=C1c2cc(C#N)ccc2CSc2ccccc21.
What is the InChIKey of 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile?
The InChIKey is RZUVNXGMZKKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S/c1-22(2)11-5-7-17-18-6-3-4-8-20(18)23-14-16-10-9-15(13-21)12-19(16)17/h3-4,6-10,12H,5,11,14H2,1-2H3.
What are the key properties of 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile?
11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile has a molecular weight of 320.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile is sourced from PubChem (CID 70470783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).