11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid

C21H21NO2S — CID 3071784

IUPAC11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid
SMILESCN1CCC(=C2c3cc(C(=O)O)ccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H21NO2S/c1-22-10-8-14(9-11-22)20-17-4-2-3-5-19(17)25-13-16-7-6-15(21(23)24)12-18(16)20/h2-7,12H,8-11,13H2,1H3,(H,23,24)
InChIKeyNEFDNTCJIRYGJF-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.52
Rot. Bonds1

About 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid

11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid (PubChem CID 3071784) 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-9-carboxylic acid.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid
PubChem CID3071784
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid
SMILESCN1CCC(=C2c3cc(C(=O)O)ccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H21NO2S/c1-22-10-8-14(9-11-22)20-17-4-2-3-5-19(17)25-13-16-7-6-15(21(23)24)12-18(16)20/h2-7,12H,8-11,13H2,1H3,(H,23,24)
InChIKeyNEFDNTCJIRYGJF-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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Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The IUPAC name of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid (CID 3071784) is 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid.
What is the SMILES notation for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The canonical SMILES for 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid is CN1CCC(=C2c3cc(C(=O)O)ccc3CSc3ccccc32)CC1.
What is the InChIKey of 11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The InChIKey is NEFDNTCJIRYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-22-10-8-14(9-11-22)20-17-4-2-3-5-19(17)25-13-16-7-6-15(21(23)24)12-18(16)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-9-carboxylic acid?
11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-9-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-9-carboxylic acid is sourced from PubChem (CID 3071784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).