ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate

C26H34N2O3S — CID 2818612

IUPACethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1
InChIInChI=1S/C26H34N2O3S/c1-7-31-25(29)22-8-10-23(11-9-22)27-26(28-12-14-30-15-13-28)32-16-24-20(5)18(3)17(2)19(4)21(24)6/h8-11H,7,12-16H2,1-6H3/b27-26+
InChIKeyVAPDVYKKHOFDLG-CYYJNZCTSA-N
MW454.64 g/mol
LogP5.66
Rot. Bonds5

About ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate

ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate (PubChem CID 2818612) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate
PubChem CID2818612
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Nameethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1
InChIInChI=1S/C26H34N2O3S/c1-7-31-25(29)22-8-10-23(11-9-22)27-26(28-12-14-30-15-13-28)32-16-24-20(5)18(3)17(2)19(4)21(24)6/h8-11H,7,12-16H2,1-6H3/b27-26+
InChIKeyVAPDVYKKHOFDLG-CYYJNZCTSA-N
XLogP5.66
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate with MolForge

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Related Compounds

(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate
CID 2818613
2-(C-morpholin-4-yl-N-phenylcarbonimidoyl)sulfanylacetate
CID 9484360
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711432
ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
CID 11346338
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
ethyl 4-[[2-(morpholine-4-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109133425
ethyl 4-[[3-(morpholine-4-carbonyl)benzoyl]amino]benzoate
CID 109052957
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate (CID 2818612) is ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate?
The InChIKey is VAPDVYKKHOFDLG-CYYJNZCTSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-7-31-25(29)22-8-10-23(11-9-22)27-26(28-12-14-30-15-13-28)32-16-24-20(5)18(3)17(2)19(4)21(24)6/h8-11H,7,12-16H2,1-6H3/b27-26+.
What are the key properties of ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate?
ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate has a molecular weight of 454.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate is sourced from PubChem (CID 2818612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).