ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate

C26H29NO4S — CID 118643796

IUPACethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)CCc1cc2c(s1)C=Cc1ccccc1C2=C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C26H29NO4S/c1-3-30-24(28)12-10-20-17-22-23(32-20)11-9-18-7-5-6-8-21(18)25(22)19-13-15-27(16-14-19)26(29)31-4-2/h5-9,11,17H,3-4,10,12-16H2,1-2H3
InChIKeyOVMRQONNSALRTF-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.78
Rot. Bonds5

About ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate

ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate (PubChem CID 118643796) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
PubChem CID118643796
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Nameethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)CCc1cc2c(s1)C=Cc1ccccc1C2=C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C26H29NO4S/c1-3-30-24(28)12-10-20-17-22-23(32-20)11-9-18-7-5-6-8-21(18)25(22)19-13-15-27(16-14-19)26(29)31-4-2/h5-9,11,17H,3-4,10,12-16H2,1-2H3
InChIKeyOVMRQONNSALRTF-UHFFFAOYSA-N
XLogP5.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
CID 68752009
6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one
CID 178031505
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate
CID 19906322
ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
CID 58820385
ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
CID 89476003
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
CID 19906296
ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 14885603
ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate
CID 122579357
N-[(2S)-2-hydroxy-1-[3-oxo-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]cyclopropyl]cyclohexanecarboxamide
CID 142216520
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67133862

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate (CID 118643796) is ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate is CCOC(=O)CCc1cc2c(s1)C=Cc1ccccc1C2=C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
The InChIKey is OVMRQONNSALRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-3-30-24(28)12-10-20-17-22-23(32-20)11-9-18-7-5-6-8-21(18)25(22)19-13-15-27(16-14-19)26(29)31-4-2/h5-9,11,17H,3-4,10,12-16H2,1-2H3.
What are the key properties of ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 118643796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).