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

C13H14N4O7S2 — CID 89112008

IUPACmethyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(C2CO2)n(C)c1=O
InChIInChI=1S/C13H14N4O7S2/c1-6-9(7(5-25-6)11(18)23-3)26(21,22)15-12(19)17-13(20)16(2)10(14-17)8-4-24-8/h5,8H,4H2,1-3H3,(H,15,19)
InChIKeyAAKKSDIVLNMFLH-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.24
Rot. Bonds4

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

methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate (PubChem CID 89112008) has the molecular formula C13H14N4O7S2 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate
PubChem CID89112008
Molecular FormulaC13H14N4O7S2
Molecular Weight402.41 g/mol
Exact Mass402.03
IUPAC Namemethyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(C2CO2)n(C)c1=O
InChIInChI=1S/C13H14N4O7S2/c1-6-9(7(5-25-6)11(18)23-3)26(21,22)15-12(19)17-13(20)16(2)10(14-17)8-4-24-8/h5,8H,4H2,1-3H3,(H,15,19)
InChIKeyAAKKSDIVLNMFLH-UHFFFAOYSA-N
XLogP-0.24
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate (CID 89112008) is methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate is COC(=O)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(C2CO2)n(C)c1=O.
What is the InChIKey of methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate?
The InChIKey is AAKKSDIVLNMFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O7S2/c1-6-9(7(5-25-6)11(18)23-3)26(21,22)15-12(19)17-13(20)16(2)10(14-17)8-4-24-8/h5,8H,4H2,1-3H3,(H,15,19).
What are the key properties of methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate?
methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate has a molecular weight of 402.41 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 89112008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).