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

C27H34ClNO5S — CID 140559181

IUPACethyl 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
SMILESCCOC(=O)COCCN1CCC(=C2c3ccccc3CCc3sc(C(=O)OCC)cc32)CC1.Cl
InChIInChI=1S/C27H33NO5S.ClH/c1-3-32-25(29)18-31-16-15-28-13-11-20(12-14-28)26-21-8-6-5-7-19(21)9-10-23-22(26)17-24(34-23)27(30)33-4-2;/h5-8,17H,3-4,9-16,18H2,1-2H3;1H
InChIKeyJMEONDVTZSPJTN-UHFFFAOYSA-N
MW520.09 g/mol
LogP4.92
Rot. Bonds8

About 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

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 (PubChem CID 140559181) has the molecular formula C27H34ClNO5S and a molecular weight of 520.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID140559181
Molecular FormulaC27H34ClNO5S
Molecular Weight520.09 g/mol
Exact Mass519.18
IUPAC Nameethyl 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
SMILESCCOC(=O)COCCN1CCC(=C2c3ccccc3CCc3sc(C(=O)OCC)cc32)CC1.Cl
InChIInChI=1S/C27H33NO5S.ClH/c1-3-32-25(29)18-31-16-15-28-13-11-20(12-14-28)26-21-8-6-5-7-19(21)9-10-23-22(26)17-24(34-23)27(30)33-4-2;/h5-8,17H,3-4,9-16,18H2,1-2H3;1H
InChIKeyJMEONDVTZSPJTN-UHFFFAOYSA-N
XLogP4.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.09
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 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-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
CID 71256106
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
2-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethoxy]ethanol
CID 70481452
2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
CID 67914042
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
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 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
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
N-methoxy-N-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]formamide
CID 141241259
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)COCCN1CCC(=C2c3ccccc3CCc3sc(C(=O)OCC)cc32)CC1.Cl.
What is the InChIKey of 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?
The InChIKey is JMEONDVTZSPJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S.ClH/c1-3-32-25(29)18-31-16-15-28-13-11-20(12-14-28)26-21-8-6-5-7-19(21)9-10-23-22(26)17-24(34-23)27(30)33-4-2;/h5-8,17H,3-4,9-16,18H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 520.09 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140559181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).