1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid

C22H23NO2S — CID 50852635

IUPAC1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C/C=C2\c3ccccc3CSc3ccccc32)C1
InChIInChI=1S/C22H23NO2S/c24-22(25)16-7-5-12-23(14-16)13-11-19-18-8-2-1-6-17(18)15-26-21-10-4-3-9-20(19)21/h1-4,6,8-11,16H,5,7,12-15H2,(H,24,25)/b19-11+
InChIKeyJOGWVBVHAXXSNI-YBFXNURJSA-N
MW365.50 g/mol
LogP4.52
Rot. Bonds3

About 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid

1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid (PubChem CID 50852635) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid
PubChem CID50852635
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C/C=C2\c3ccccc3CSc3ccccc32)C1
InChIInChI=1S/C22H23NO2S/c24-22(25)16-7-5-12-23(14-16)13-11-19-18-8-2-1-6-17(18)15-26-21-10-4-3-9-20(19)21/h1-4,6,8-11,16H,5,7,12-15H2,(H,24,25)/b19-11+
InChIKeyJOGWVBVHAXXSNI-YBFXNURJSA-N
XLogP4.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
CID 70195871
1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid
CID 50852373
1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70161371
1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]piperidine-3-carboxylic acid
CID 18799327
(3R)-1-[(3E)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
CID 70149895
(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
CID 70151108
ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 54023622
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 71450058
(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
CID 22880169

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid (CID 50852635) is 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C/C=C2\c3ccccc3CSc3ccccc32)C1.
What is the InChIKey of 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid?
The InChIKey is JOGWVBVHAXXSNI-YBFXNURJSA-N. The full InChI is InChI=1S/C22H23NO2S/c24-22(25)16-7-5-12-23(14-16)13-11-19-18-8-2-1-6-17(18)15-26-21-10-4-3-9-20(19)21/h1-4,6,8-11,16H,5,7,12-15H2,(H,24,25)/b19-11+.
What are the key properties of 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid?
1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50852635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).