diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate

C26H30N2O6S — CID 46302093

IUPACdiethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(CC)Sc2cc(C)c3cccc(C)c3n2)c1C(=O)OCC
InChIInChI=1S/C26H30N2O6S/c1-7-18(35-19-13-15(5)17-12-10-11-14(4)22(17)27-19)23(29)28-24-21(26(31)33-9-3)20(16(6)34-24)25(30)32-8-2/h10-13,18H,7-9H2,1-6H3,(H,28,29)
InChIKeyWPZAQNPPKFEOOR-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.62
Rot. Bonds9

About diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 46302093) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
PubChem CID46302093
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Namediethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(CC)Sc2cc(C)c3cccc(C)c3n2)c1C(=O)OCC
InChIInChI=1S/C26H30N2O6S/c1-7-18(35-19-13-15(5)17-12-10-11-14(4)22(17)27-19)23(29)28-24-21(26(31)33-9-3)20(16(6)34-24)25(30)32-8-2/h10-13,18H,7-9H2,1-6H3,(H,28,29)
InChIKeyWPZAQNPPKFEOOR-UHFFFAOYSA-N
XLogP5.62
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate with MolForge

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46302008
N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302000
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46302020
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 46302023
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302059
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
CID 46302045
N-(2,4-dimethylphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302344
diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
CID 39767306
N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302357
ethyl 4-carbamoyl-5-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-2-methylfuran-3-carboxylate
CID 46304254
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 46302399

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate (CID 46302093) is diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(CC)Sc2cc(C)c3cccc(C)c3n2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is WPZAQNPPKFEOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-7-18(35-19-13-15(5)17-12-10-11-14(4)22(17)27-19)23(29)28-24-21(26(31)33-9-3)20(16(6)34-24)25(30)32-8-2/h10-13,18H,7-9H2,1-6H3,(H,28,29).
What are the key properties of diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 498.60 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 46302093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).