diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate

C26H30N2O6S — CID 39767306

IUPACdiethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCSc2cc(C)c3cc(C)cc(C)c3n2)c1C(=O)OCC
InChIInChI=1S/C26H30N2O6S/c1-7-32-25(30)21-17(6)34-24(22(21)26(31)33-8-2)27-19(29)9-10-35-20-13-15(4)18-12-14(3)11-16(5)23(18)28-20/h11-13H,7-10H2,1-6H3,(H,27,29)
InChIKeyKPTYKSVQSFILCE-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.54
Rot. Bonds9

About diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate (PubChem CID 39767306) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
PubChem CID39767306
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Namediethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCSc2cc(C)c3cc(C)cc(C)c3n2)c1C(=O)OCC
InChIInChI=1S/C26H30N2O6S/c1-7-32-25(30)21-17(6)34-24(22(21)26(31)33-8-2)27-19(29)9-10-35-20-13-15(4)18-12-14(3)11-16(5)23(18)28-20/h11-13H,7-10H2,1-6H3,(H,27,29)
InChIKeyKPTYKSVQSFILCE-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate with MolForge

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Related Compounds

diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
CID 46304842
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
CID 39765919
N-(4-phenyl-1,3-thiazol-2-yl)-3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
CID 39767170
diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46302093
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-5-methyl-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]furan-3-carboxylate
CID 108741025
diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108739499
2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 860358
ethyl 4-carbamoyl-2-methyl-5-[[2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetyl]amino]furan-3-carboxylate
CID 39765123
N-[(2S)-butan-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 2582039
N-(4-acetamidophenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 40605922
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate (CID 39767306) is diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCSc2cc(C)c3cc(C)cc(C)c3n2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
The InChIKey is KPTYKSVQSFILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-7-32-25(30)21-17(6)34-24(22(21)26(31)33-8-2)27-19(29)9-10-35-20-13-15(4)18-12-14(3)11-16(5)23(18)28-20/h11-13H,7-10H2,1-6H3,(H,27,29).
What are the key properties of diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate has a molecular weight of 498.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate is sourced from PubChem (CID 39767306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).