methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate

C18H22N2O7S — CID 2997530

IUPACmethyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)N1CCOCC1
InChIInChI=1S/C18H22N2O7S/c1-25-18(24)13-4-2-3-5-14(13)19-15(21)10-27-17(23)12-28-11-16(22)20-6-8-26-9-7-20/h2-5H,6-12H2,1H3,(H,19,21)
InChIKeyWJAVPRUMABWSPY-UHFFFAOYSA-N
MW410.45 g/mol
LogP0.55
Rot. Bonds8

About methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate

methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate (PubChem CID 2997530) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
PubChem CID2997530
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Namemethyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)N1CCOCC1
InChIInChI=1S/C18H22N2O7S/c1-25-18(24)13-4-2-3-5-14(13)19-15(21)10-27-17(23)12-28-11-16(22)20-6-8-26-9-7-20/h2-5H,6-12H2,1H3,(H,19,21)
InChIKeyWJAVPRUMABWSPY-UHFFFAOYSA-N
XLogP0.55
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate (CID 2997530) is methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)N1CCOCC1.
What is the InChIKey of methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The InChIKey is WJAVPRUMABWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-25-18(24)13-4-2-3-5-14(13)19-15(21)10-27-17(23)12-28-11-16(22)20-6-8-26-9-7-20/h2-5H,6-12H2,1H3,(H,19,21).
What are the key properties of methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate has a molecular weight of 410.45 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 2997530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).