methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate

C12H14N4O8S2 — CID 18991253

IUPACmethyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate
SMILESCCOc1nn(C(=O)NS(=O)(=O)c2ccsc2C(=O)OC)c(=O)n1OC
InChIInChI=1S/C12H14N4O8S2/c1-4-24-11-13-15(12(19)16(11)23-3)10(18)14-26(20,21)7-5-6-25-8(7)9(17)22-2/h5-6H,4H2,1-3H3,(H,14,18)
InChIKeyWXCBAUBTJZIUEY-UHFFFAOYSA-N
MW406.40 g/mol
LogP-0.70
Rot. Bonds6

About methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 18991253) has the molecular formula C12H14N4O8S2 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID18991253
Molecular FormulaC12H14N4O8S2
Molecular Weight406.40 g/mol
Exact Mass406.03
IUPAC Namemethyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate
SMILESCCOc1nn(C(=O)NS(=O)(=O)c2ccsc2C(=O)OC)c(=O)n1OC
InChIInChI=1S/C12H14N4O8S2/c1-4-24-11-13-15(12(19)16(11)23-3)10(18)14-26(20,21)7-5-6-25-8(7)9(17)22-2/h5-6H,4H2,1-3H3,(H,14,18)
InChIKeyWXCBAUBTJZIUEY-UHFFFAOYSA-N
XLogP-0.70
TPSA147.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate (CID 18991253) is methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate is CCOc1nn(C(=O)NS(=O)(=O)c2ccsc2C(=O)OC)c(=O)n1OC.
What is the InChIKey of methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is WXCBAUBTJZIUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O8S2/c1-4-24-11-13-15(12(19)16(11)23-3)10(18)14-26(20,21)7-5-6-25-8(7)9(17)22-2/h5-6H,4H2,1-3H3,(H,14,18).
What are the key properties of methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 406.40 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 18991253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).