ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate

C16H18N6O5S — CID 46306292

IUPACethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(N)nnc2SCC#N)oc(C)c1C(C)=O
InChIInChI=1S/C16H18N6O5S/c1-4-26-14(25)12-11(8(2)23)9(3)27-13(12)19-10(24)7-22-15(18)20-21-16(22)28-6-5-17/h4,6-7H2,1-3H3,(H2,18,20)(H,19,24)
InChIKeyCGYDYTMQGXVXSE-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.40
Rot. Bonds8

About ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 46306292) has the molecular formula C16H18N6O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID46306292
Molecular FormulaC16H18N6O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Nameethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(N)nnc2SCC#N)oc(C)c1C(C)=O
InChIInChI=1S/C16H18N6O5S/c1-4-26-14(25)12-11(8(2)23)9(3)27-13(12)19-10(24)7-22-15(18)20-21-16(22)28-6-5-17/h4,6-7H2,1-3H3,(H2,18,20)(H,19,24)
InChIKeyCGYDYTMQGXVXSE-UHFFFAOYSA-N
XLogP1.40
TPSA166.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate with MolForge

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Related Compounds

diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 46305637
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
ethyl 4-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-methylfuran-3-carboxylate
CID 40856188
ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
CID 8600996
diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
CID 4847449
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 46305635
ethyl 4-acetyl-2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 39764707
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-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 9145929
ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 4809351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate (CID 46306292) is ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(N)nnc2SCC#N)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is CGYDYTMQGXVXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O5S/c1-4-26-14(25)12-11(8(2)23)9(3)27-13(12)19-10(24)7-22-15(18)20-21-16(22)28-6-5-17/h4,6-7H2,1-3H3,(H2,18,20)(H,19,24).
What are the key properties of ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 46306292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).