ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate

C25H29NO2S — CID 70195871

IUPACethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC=C2c3ccccc3CSc3ccccc32)C1
InChIInChI=1S/C25H29NO2S/c1-2-28-25(27)19-10-7-15-26(17-19)16-8-13-22-21-11-4-3-9-20(21)18-29-24-14-6-5-12-23(22)24/h3-6,9,11-14,19H,2,7-8,10,15-18H2,1H3
InChIKeyDYCQZKOJAGJJEW-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.39
Rot. Bonds5

About ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate

ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate (PubChem CID 70195871) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
PubChem CID70195871
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Nameethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC=C2c3ccccc3CSc3ccccc32)C1
InChIInChI=1S/C25H29NO2S/c1-2-28-25(27)19-10-7-15-26(17-19)16-8-13-22-21-11-4-3-9-20(21)18-29-24-14-6-5-12-23(22)24/h3-6,9,11-14,19H,2,7-8,10,15-18H2,1H3
InChIKeyDYCQZKOJAGJJEW-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
CID 57216725
1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid
CID 50852635
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
CID 79214896
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
CID 70203449
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
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
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
1-[3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70161371

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate (CID 70195871) is ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCC=C2c3ccccc3CSc3ccccc32)C1.
What is the InChIKey of ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate?
The InChIKey is DYCQZKOJAGJJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-2-28-25(27)19-10-7-15-26(17-19)16-8-13-22-21-11-4-3-9-20(21)18-29-24-14-6-5-12-23(22)24/h3-6,9,11-14,19H,2,7-8,10,15-18H2,1H3.
What are the key properties of ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate?
ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate has a molecular weight of 407.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 70195871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).