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

C21H21NO2S — CID 3072520

IUPAC11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CSc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C21H21NO2S/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)
InChIKeyYGPOKCQCZDXNIZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.52
Rot. Bonds1

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

11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid (PubChem CID 3072520) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid
PubChem CID3072520
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CSc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C21H21NO2S/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)
InChIKeyYGPOKCQCZDXNIZ-UHFFFAOYSA-N
XLogP4.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
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
1-[9-Hydroxy-9-[(1-methylpiperidin-4-yl)methyl]thioxanthen-2-yl]propan-1-one
CID 44373254
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-(2-Fluoro-4-methylthio-5-carboxyphenyl)-N-Cbz-piperidine
CID 22054690
4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 67797001
4-(Fluoromethylsulfanyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid
CID 69908299
6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262431

Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
The IUPAC name of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid (CID 3072520) is 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid.
What is the SMILES notation for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
The canonical SMILES for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid is CN1CCC(=C2c3ccccc3CSc3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
The InChIKey is YGPOKCQCZDXNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/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).
What are the key properties of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 4.52, 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 is sourced from PubChem (CID 3072520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).