5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium

C19H26FN2O3SY- — CID 155692920

IUPAC5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C(CC)/N=C/CCCC[S-].[Y]
InChIInChI=1S/C19H27FN2O3S.Y/c1-4-16(21-9-7-6-8-10-26)18(23)22-17-13(3)11-14(20)12-15(17)19(24)25-5-2;/h9,11-12,16,26H,4-8,10H2,1-3H3,(H,22,23);/p-1/b21-9+;
InChIKeyOCNASDJUMDPIMR-CSFJJMQLSA-M
MW470.40 g/mol
LogP3.81
Rot. Bonds10

About 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium

5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium (PubChem CID 155692920) has the molecular formula C19H26FN2O3SY- and a molecular weight of 470.40 g/mol. Its IUPAC name is 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium.

Molecular Properties

Compound Name5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium
PubChem CID155692920
Molecular FormulaC19H26FN2O3SY-
Molecular Weight470.40 g/mol
Exact Mass470.07
IUPAC Name5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C(CC)/N=C/CCCC[S-].[Y]
InChIInChI=1S/C19H27FN2O3S.Y/c1-4-16(21-9-7-6-8-10-26)18(23)22-17-13(3)11-14(20)12-15(17)19(24)25-5-2;/h9,11-12,16,26H,4-8,10H2,1-3H3,(H,22,23);/p-1/b21-9+;
InChIKeyOCNASDJUMDPIMR-CSFJJMQLSA-M
XLogP3.81
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium?
The IUPAC name of 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium (CID 155692920) is 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium.
What is the SMILES notation for 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium?
The canonical SMILES for 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium is CCOC(=O)c1cc(F)cc(C)c1NC(=O)C(CC)/N=C/CCCC[S-].[Y].
What is the InChIKey of 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium?
The InChIKey is OCNASDJUMDPIMR-CSFJJMQLSA-M. The full InChI is InChI=1S/C19H27FN2O3S.Y/c1-4-16(21-9-7-6-8-10-26)18(23)22-17-13(3)11-14(20)12-15(17)19(24)25-5-2;/h9,11-12,16,26H,4-8,10H2,1-3H3,(H,22,23);/p-1/b21-9+;.
What are the key properties of 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium?
5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium has a molecular weight of 470.40 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium is sourced from PubChem (CID 155692920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).