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

C20H21NO2S — CID 827351

IUPAC(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid
SMILESCN(C)CC/C=C1/c2cc(C(=O)O)ccc2CSc2ccccc21
InChIInChI=1S/C20H21NO2S/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)/b16-7+
InChIKeyJUYBPRHLVVRDCG-FRKPEAEDSA-N
MW339.46 g/mol
LogP4.37
Rot. Bonds4

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

(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid (PubChem CID 827351) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid.

Molecular Properties

Compound Name(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid
PubChem CID827351
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid
SMILESCN(C)CC/C=C1/c2cc(C(=O)O)ccc2CSc2ccccc21
InChIInChI=1S/C20H21NO2S/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)/b16-7+
InChIKeyJUYBPRHLVVRDCG-FRKPEAEDSA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Methyl-5-oxo-5,11-dihydro-10-thia-dibenzo[a,d]cyclohepten-7-yl)-acetic acid
CID 21553140
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-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
3-{[(2,5-Dimethylphenyl)sulfanyl]methyl}benzoic acid
CID 22686925
2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid
CID 59067948
4-[(4-Fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 70009168
2-Ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 145221429
2-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 160206330
2-[2-(4-Ethylphenyl)-2-oxoethylthio]benzoic acid
CID 4120715

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The IUPAC name of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid (CID 827351) is (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid.
What is the SMILES notation for (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The canonical SMILES for (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid is CN(C)CC/C=C1/c2cc(C(=O)O)ccc2CSc2ccccc21.
What is the InChIKey of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The InChIKey is JUYBPRHLVVRDCG-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H21NO2S/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)/b16-7+.
What are the key properties of (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 4.37, 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 is sourced from PubChem (CID 827351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).