ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate

C20H30N2O6S — CID 7952651

IUPACethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC
InChIInChI=1S/C20H30N2O6S/c1-4-26-17-12-16(22-7-9-25-10-8-22)18(27-5-2)11-15(17)21-19(23)13-29-14-20(24)28-6-3/h11-12H,4-10,13-14H2,1-3H3,(H,21,23)
InChIKeyIEYSENNDRUDWKI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.56
Rot. Bonds11

About ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7952651) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7952651
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nameethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC
InChIInChI=1S/C20H30N2O6S/c1-4-26-17-12-16(22-7-9-25-10-8-22)18(27-5-2)11-15(17)21-19(23)13-29-14-20(24)28-6-3/h11-12H,4-10,13-14H2,1-3H3,(H,21,23)
InChIKeyIEYSENNDRUDWKI-UHFFFAOYSA-N
XLogP2.56
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26689447
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3432332
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 16539860
2-(1-adamantyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4877971
2-(4-chloro-2-methylphenoxy)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4805862
2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506026
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4854269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate (CID 7952651) is ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC.
What is the InChIKey of ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is IEYSENNDRUDWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-4-26-17-12-16(22-7-9-25-10-8-22)18(27-5-2)11-15(17)21-19(23)13-29-14-20(24)28-6-3/h11-12H,4-10,13-14H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 426.54 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7952651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).