(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride

C20H22ClNO2S — CID 6448456

IUPAC(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride
SMILESCN(C)CC/C=C1/c2cc(C(=O)O)ccc2CSc2ccccc21.Cl
InChIInChI=1S/C20H21NO2S.ClH/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)24-13-15-10-9-14(20(22)23)12-18(15)16;/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23);1H/b16-7+;
InChIKeyXTLCFYYQUYPLAW-OYXUYBEVSA-N
MW375.92 g/mol
LogP4.80
Rot. Bonds4

About (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride

(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride (PubChem CID 6448456) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride
PubChem CID6448456
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride
SMILESCN(C)CC/C=C1/c2cc(C(=O)O)ccc2CSc2ccccc21.Cl
InChIInChI=1S/C20H21NO2S.ClH/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)24-13-15-10-9-14(20(22)23)12-18(15)16;/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23);1H/b16-7+;
InChIKeyXTLCFYYQUYPLAW-OYXUYBEVSA-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

Analyze (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-(11-oxo-6H-benzo[c][1]benzothiepin-8-yl)acetic acid
CID 12443703
Dibenzo(b,e)thiepin-9-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3071783
Dibenzo(b,e)thiepin-2-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3072519
Dibenzo(b,e)thiepin-2-carboxylic acid, 6,11-dihydro-11-(3-(dimethylamino)propylidene)-, hydrochloride
CID 6448457
3-{[(2,5-Dimethylphenyl)sulfanyl]methyl}benzoic acid
CID 22686925
4-[(4-Fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 70009168
2-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 160206330
(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid
CID 827351
11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid
CID 3071784
11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid
CID 3072520
(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
CID 6448458
2-(11-oxo-6H-benzo[c][1]benzothiepin-8-yl)propanoic acid
CID 12443704

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride?
The IUPAC name of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride (CID 6448456) is (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride.
What is the SMILES notation for (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride?
The canonical SMILES for (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride is CN(C)CC/C=C1/c2cc(C(=O)O)ccc2CSc2ccccc21.Cl.
What is the InChIKey of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride?
The InChIKey is XTLCFYYQUYPLAW-OYXUYBEVSA-N. The full InChI is InChI=1S/C20H21NO2S.ClH/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)24-13-15-10-9-14(20(22)23)12-18(15)16;/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23);1H/b16-7+;.
What are the key properties of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride?
(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-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 (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid;hydrochloride is sourced from PubChem (CID 6448456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).