diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate

C17H23N5O6S — CID 46305637

IUPACdiethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)Cn2c(N)nnc2SCC)c1C(=O)OCC
InChIInChI=1S/C17H23N5O6S/c1-5-26-14(24)11-9(4)28-13(12(11)15(25)27-6-2)19-10(23)8-22-16(18)20-21-17(22)29-7-3/h5-8H2,1-4H3,(H2,18,20)(H,19,23)
InChIKeyHSLWMANYUKGUGU-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.87
Rot. Bonds9

About diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 46305637) has the molecular formula C17H23N5O6S and a molecular weight of 425.47 g/mol. Its IUPAC name is diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID46305637
Molecular FormulaC17H23N5O6S
Molecular Weight425.47 g/mol
Exact Mass425.14
IUPAC Namediethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)Cn2c(N)nnc2SCC)c1C(=O)OCC
InChIInChI=1S/C17H23N5O6S/c1-5-26-14(24)11-9(4)28-13(12(11)15(25)27-6-2)19-10(23)8-22-16(18)20-21-17(22)29-7-3/h5-8H2,1-4H3,(H2,18,20)(H,19,23)
InChIKeyHSLWMANYUKGUGU-UHFFFAOYSA-N
XLogP1.87
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate
CID 46306292
diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
CID 4847449
diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306449
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 46305635
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306116
diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
CID 46304842
ethyl 4-carbamoyl-5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 24592243
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
ethyl 4-carbamoyl-2-methyl-5-[[2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetyl]amino]furan-3-carboxylate
CID 39765123
diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
CID 108739417

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate (CID 46305637) is diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)Cn2c(N)nnc2SCC)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is HSLWMANYUKGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O6S/c1-5-26-14(24)11-9(4)28-13(12(11)15(25)27-6-2)19-10(23)8-22-16(18)20-21-17(22)29-7-3/h5-8H2,1-4H3,(H2,18,20)(H,19,23).
What are the key properties of diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 425.47 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 46305637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).