[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate

C18H20N2O5S — CID 8508141

IUPAC[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C)CC(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H20N2O5S/c1-20(11-16(21)19-10-14-4-3-9-24-14)17(22)12-25-18(23)13-5-7-15(26-2)8-6-13/h3-9H,10-12H2,1-2H3,(H,19,21)
InChIKeyYORUOGBQPTWRRJ-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.93
Rot. Bonds8

About [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate

[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8508141) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8508141
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C)CC(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H20N2O5S/c1-20(11-16(21)19-10-14-4-3-9-24-14)17(22)12-25-18(23)13-5-7-15(26-2)8-6-13/h3-9H,10-12H2,1-2H3,(H,19,21)
InChIKeyYORUOGBQPTWRRJ-UHFFFAOYSA-N
XLogP1.93
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2714972
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2428192
[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134220
4-(4-fluorophenoxy)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylbenzamide
CID 17487756
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 46544743
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-2-piperidin-1-ium-1-ylacetamide
CID 9253639
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-hydroxybenzoate
CID 55397483
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1202350
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8508141) is [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)N(C)CC(=O)NCc2ccco2)cc1.
What is the InChIKey of [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is YORUOGBQPTWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-20(11-16(21)19-10-14-4-3-9-24-14)17(22)12-25-18(23)13-5-7-15(26-2)8-6-13/h3-9H,10-12H2,1-2H3,(H,19,21).
What are the key properties of [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 376.43 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8508141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).