ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C40H40N4O4S — CID 23139056

IUPACethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C40H40N4O4S/c1-4-48-39(46)38-36(41-42-44(38)27-30-20-22-35(47-3)23-21-30)26-31-28-43(25-24-37(31)49-29(2)45)40(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,26,37H,4,24-25,27-28H2,1-3H3/b31-26-
InChIKeyWYKRHFHRIMMBBC-ZXPTYKNPSA-N
MW672.85 g/mol
LogP7.24
Rot. Bonds11

About ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 23139056) has the molecular formula C40H40N4O4S and a molecular weight of 672.85 g/mol. Its IUPAC name is ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID23139056
Molecular FormulaC40H40N4O4S
Molecular Weight672.85 g/mol
Exact Mass672.28
IUPAC Nameethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C40H40N4O4S/c1-4-48-39(46)38-36(41-42-44(38)27-30-20-22-35(47-3)23-21-30)26-31-28-43(25-24-37(31)49-29(2)45)40(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,26,37H,4,24-25,27-28H2,1-3H3/b31-26-
InChIKeyWYKRHFHRIMMBBC-ZXPTYKNPSA-N
XLogP7.24
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 23139056) is ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1c(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is WYKRHFHRIMMBBC-ZXPTYKNPSA-N. The full InChI is InChI=1S/C40H40N4O4S/c1-4-48-39(46)38-36(41-42-44(38)27-30-20-22-35(47-3)23-21-30)26-31-28-43(25-24-37(31)49-29(2)45)40(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,26,37H,4,24-25,27-28H2,1-3H3/b31-26-.
What are the key properties of ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 672.85 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 23139056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).