(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride

C20H22ClNO2S — CID 6448457

IUPAC(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2CSc2ccc(C(=O)O)cc21.Cl
InChIInChI=1S/C20H21NO2S.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23);1H/b17-8+;
InChIKeyXOFVPFRMVUXJDU-XIDBHWPPSA-N
MW375.92 g/mol
LogP4.80
Rot. Bonds4

About (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride

(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride (PubChem CID 6448457) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride
PubChem CID6448457
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2CSc2ccc(C(=O)O)cc21.Cl
InChIInChI=1S/C20H21NO2S.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23);1H/b17-8+;
InChIKeyXOFVPFRMVUXJDU-XIDBHWPPSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
The IUPAC name of (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride (CID 6448457) is (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride is CN(C)CC/C=C1\c2ccccc2CSc2ccc(C(=O)O)cc21.Cl.
What is the InChIKey of (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
The InChIKey is XOFVPFRMVUXJDU-XIDBHWPPSA-N. The full InChI is InChI=1S/C20H21NO2S.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23);1H/b17-8+;.
What are the key properties of (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 6448457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).