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

C12H14N4O7S2 — CID 18772484

IUPACmethyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(=O)n2nc(OC)n(C)c2=O)c(C)s1
InChIInChI=1S/C12H14N4O7S2/c1-6-8(5-7(24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
InChIKeyRPNDPYXFBUGZPK-UHFFFAOYSA-N
MW390.40 g/mol
LogP-0.31
Rot. Bonds4

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

methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate (PubChem CID 18772484) has the molecular formula C12H14N4O7S2 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate
PubChem CID18772484
Molecular FormulaC12H14N4O7S2
Molecular Weight390.40 g/mol
Exact Mass390.03
IUPAC Namemethyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(=O)n2nc(OC)n(C)c2=O)c(C)s1
InChIInChI=1S/C12H14N4O7S2/c1-6-8(5-7(24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
InChIKeyRPNDPYXFBUGZPK-UHFFFAOYSA-N
XLogP-0.31
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate (CID 18772484) is methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NC(=O)n2nc(OC)n(C)c2=O)c(C)s1.
What is the InChIKey of methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate?
The InChIKey is RPNDPYXFBUGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7S2/c1-6-8(5-7(24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18).
What are the key properties of methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate?
methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate has a molecular weight of 390.40 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 18772484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).