diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate

C23H24N2O6S — CID 39765919

IUPACdiethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCSc2ccc3ccccc3n2)c1C(=O)OCC
InChIInChI=1S/C23H24N2O6S/c1-4-29-22(27)19-14(3)31-21(20(19)23(28)30-5-2)25-17(26)12-13-32-18-11-10-15-8-6-7-9-16(15)24-18/h6-11H,4-5,12-13H2,1-3H3,(H,25,26)
InChIKeyMECNXUVNZNREEB-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.61
Rot. Bonds9

About diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate

diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate (PubChem CID 39765919) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
PubChem CID39765919
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Namediethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCSc2ccc3ccccc3n2)c1C(=O)OCC
InChIInChI=1S/C23H24N2O6S/c1-4-29-22(27)19-14(3)31-21(20(19)23(28)30-5-2)25-17(26)12-13-32-18-11-10-15-8-6-7-9-16(15)24-18/h6-11H,4-5,12-13H2,1-3H3,(H,25,26)
InChIKeyMECNXUVNZNREEB-UHFFFAOYSA-N
XLogP4.61
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate (CID 39765919) is diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCSc2ccc3ccccc3n2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate?
The InChIKey is MECNXUVNZNREEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-29-22(27)19-14(3)31-21(20(19)23(28)30-5-2)25-17(26)12-13-32-18-11-10-15-8-6-7-9-16(15)24-18/h6-11H,4-5,12-13H2,1-3H3,(H,25,26).
What are the key properties of diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate?
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate has a molecular weight of 456.52 g/mol, XLogP of 4.61, 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-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate is sourced from PubChem (CID 39765919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).