11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride

C21H22ClNO2S — CID 3072519

IUPAC11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride
SMILESCN1CCC(=C2c3ccccc3CSc3ccc(C(=O)O)cc32)CC1.Cl
InChIInChI=1S/C21H21NO2S.ClH/c1-22-10-8-14(9-11-22)20-17-5-3-2-4-16(17)13-25-19-7-6-15(21(23)24)12-18(19)20;/h2-7,12H,8-11,13H2,1H3,(H,23,24);1H
InChIKeySLOHWVDVEDABAU-UHFFFAOYSA-N
MW387.93 g/mol
LogP4.94
Rot. Bonds1

About 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride

11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride (PubChem CID 3072519) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride
PubChem CID3072519
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride
SMILESCN1CCC(=C2c3ccccc3CSc3ccc(C(=O)O)cc32)CC1.Cl
InChIInChI=1S/C21H21NO2S.ClH/c1-22-10-8-14(9-11-22)20-17-5-3-2-4-16(17)13-25-19-7-6-15(21(23)24)12-18(19)20;/h2-7,12H,8-11,13H2,1H3,(H,23,24);1H
InChIKeySLOHWVDVEDABAU-UHFFFAOYSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

Dibenzo(b,e)thiepin-9-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3071783
Dibenzo(b,e)thiepin-9-carboxylic acid, 6,11-dihydro-11-(3-(dimethylamino)propylidene)-, hydrochloride
CID 6448456
Dibenzo(b,e)thiepin-2-carboxylic acid, 6,11-dihydro-11-(3-(dimethylamino)propylidene)-, hydrochloride
CID 6448457
1-[9-[3-(Dimethylamino)-2-methylpropyl]-9-hydroxythioxanthen-2-yl]ethanone
CID 44373287
3-(1-{[4-(Methylsulfonyl)phenyl]acetyl}piperidin-3-yl)benzoic acid
CID 72888588
4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 67797001
(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
1-Methyl-4-((2-methyl-6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)piperidine maleate
CID 13664119
5-(2,4-Difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid
CID 25013559

Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
The IUPAC name of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride (CID 3072519) is 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride is CN1CCC(=C2c3ccccc3CSc3ccc(C(=O)O)cc32)CC1.Cl.
What is the InChIKey of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
The InChIKey is SLOHWVDVEDABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S.ClH/c1-22-10-8-14(9-11-22)20-17-5-3-2-4-16(17)13-25-19-7-6-15(21(23)24)12-18(19)20;/h2-7,12H,8-11,13H2,1H3,(H,23,24);1H.
What are the key properties of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride?
11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 3072519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).