ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate

C23H27NO2S — CID 71256106

IUPACethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CCc1ccccc1C2=C1CCN(CC)CC1
InChIInChI=1S/C23H27NO2S/c1-3-24-13-11-17(12-14-24)22-18-8-6-5-7-16(18)9-10-20-19(22)15-21(27-20)23(25)26-4-2/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyNORWGBYURMTHIG-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.94
Rot. Bonds3

About ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate

ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate (PubChem CID 71256106) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
PubChem CID71256106
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Nameethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CCc1ccccc1C2=C1CCN(CC)CC1
InChIInChI=1S/C23H27NO2S/c1-3-24-13-11-17(12-14-24)22-18-8-6-5-7-16(18)9-10-20-19(22)15-21(27-20)23(25)26-4-2/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyNORWGBYURMTHIG-UHFFFAOYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[1-(2-ethoxyethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
CID 68782716
ethyl 2-[1-[2-(2-ethoxy-2-oxoethoxy)ethyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate;hydrochloride
CID 140559181
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
(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate
CID 173087477
tert-butyl N-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]carbamate
CID 68785463
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid
CID 68784216
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 11632825
2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid
CID 166926980
ethyl 4,5-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 10331966
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate (CID 71256106) is ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate is CCOC(=O)c1cc2c(s1)CCc1ccccc1C2=C1CCN(CC)CC1.
What is the InChIKey of ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate?
The InChIKey is NORWGBYURMTHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-3-24-13-11-17(12-14-24)22-18-8-6-5-7-16(18)9-10-20-19(22)15-21(27-20)23(25)26-4-2/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate?
ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate has a molecular weight of 381.54 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 71256106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).