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

C25H31NO3S — CID 68782716

IUPACethyl 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
SMILESCCOCCN1CCC(=C2c3ccccc3CCc3sc(C(=O)OCC)cc32)CC1
InChIInChI=1S/C25H31NO3S/c1-3-28-16-15-26-13-11-19(12-14-26)24-20-8-6-5-7-18(20)9-10-22-21(24)17-23(30-22)25(27)29-4-2/h5-8,17H,3-4,9-16H2,1-2H3
InChIKeyGOCXZVKLCQDSMH-UHFFFAOYSA-N
MW425.59 g/mol
LogP4.96
Rot. Bonds6

About 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

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 (PubChem CID 68782716) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID68782716
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Nameethyl 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
SMILESCCOCCN1CCC(=C2c3ccccc3CCc3sc(C(=O)OCC)cc32)CC1
InChIInChI=1S/C25H31NO3S/c1-3-28-16-15-26-13-11-19(12-14-26)24-20-8-6-5-7-18(20)9-10-22-21(24)17-23(30-22)25(27)29-4-2/h5-8,17H,3-4,9-16H2,1-2H3
InChIKeyGOCXZVKLCQDSMH-UHFFFAOYSA-N
XLogP4.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
CID 71256106
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
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
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 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
CID 67914042
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
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCN1CCC(=C2c3ccccc3CCc3sc(C(=O)OCC)cc32)CC1.
What is the InChIKey of 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?
The InChIKey is GOCXZVKLCQDSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-3-28-16-15-26-13-11-19(12-14-26)24-20-8-6-5-7-18(20)9-10-22-21(24)17-23(30-22)25(27)29-4-2/h5-8,17H,3-4,9-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 425.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68782716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).