methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C15H16N4O6S2 — CID 57418266

IUPACmethyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(SC)n1
InChIInChI=1S/C15H16N4O6S2/c1-24-11-8-12(26-3)17-14(16-11)18-15(21)19-27(22,23)10-7-5-4-6-9(10)13(20)25-2/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKeyOUGVRUOROTYZSS-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.50
Rot. Bonds6

About methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 57418266) has the molecular formula C15H16N4O6S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID57418266
Molecular FormulaC15H16N4O6S2
Molecular Weight412.45 g/mol
Exact Mass412.05
IUPAC Namemethyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(SC)n1
InChIInChI=1S/C15H16N4O6S2/c1-24-11-8-12(26-3)17-14(16-11)18-15(21)19-27(22,23)10-7-5-4-6-9(10)13(20)25-2/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKeyOUGVRUOROTYZSS-UHFFFAOYSA-N
XLogP1.50
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 57418266) is methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(SC)n1.
What is the InChIKey of methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is OUGVRUOROTYZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S2/c1-24-11-8-12(26-3)17-14(16-11)18-15(21)19-27(22,23)10-7-5-4-6-9(10)13(20)25-2/h4-8H,1-3H3,(H2,16,17,18,19,21).
What are the key properties of methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 412.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-6-methylsulfanylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 57418266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).