(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

C19H21NO2S — CID 826585

IUPAC(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKeySDAOUNLJPTVJAJ-GZTJUZNOSA-N
MW327.45 g/mol
LogP3.36
Rot. Bonds3

About (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 826585) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID826585
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKeySDAOUNLJPTVJAJ-GZTJUZNOSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 826585) is (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccccc2CS(=O)(=O)c2ccccc21.
What is the InChIKey of (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is SDAOUNLJPTVJAJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+.
What are the key properties of (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 327.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 826585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).