methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

C18H13F3N4O5S2 — CID 4643570

IUPACmethyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N4O5S2/c1-30-15(26)10-5-2-3-7-13(10)32(28,29)25-17(27)24-16-22-11(12-6-4-8-31-12)9-14(23-16)18(19,20)21/h2-9H,1H3,(H2,22,23,24,25,27)
InChIKeyPXTCPMHSTHJHBQ-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate

methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (PubChem CID 4643570) has the molecular formula C18H13F3N4O5S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
PubChem CID4643570
Molecular FormulaC18H13F3N4O5S2
Molecular Weight486.45 g/mol
Exact Mass486.03
IUPAC Namemethyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N4O5S2/c1-30-15(26)10-5-2-3-7-13(10)32(28,29)25-17(27)24-16-22-11(12-6-4-8-31-12)9-14(23-16)18(19,20)21/h2-9H,1H3,(H2,22,23,24,25,27)
InChIKeyPXTCPMHSTHJHBQ-UHFFFAOYSA-N
XLogP3.52
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate with MolForge

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Related Compounds

Sulfometuron-methyl
CID 52997
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
Methyl 4-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoate
CID 2141564
methyl 2-[(4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 2726826
methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 2726827
Methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
CID 14773043
Methyl 2-[[[4-(fluoromethyl)-6-methylpyrimidin-2-yl]aminocarbonyl]aminosulfonyl]benzoate
CID 20251497
Methyl 3-[[(4,6-dimethylpyrimidin-2-yl)aminocarbonyl]aminosulfonyl]-2-thiophenecarboxylate
CID 13390185
N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate
CID 44123405
Methyl 2-(2-{[4-(thiophen-2-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)benzoate
CID 1152496
Methyl 2-({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoyl}sulfamoyl)benzoate
CID 1263826
Methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
CID 2243530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate (CID 4643570) is methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
The InChIKey is PXTCPMHSTHJHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5S2/c1-30-15(26)10-5-2-3-7-13(10)32(28,29)25-17(27)24-16-22-11(12-6-4-8-31-12)9-14(23-16)18(19,20)21/h2-9H,1H3,(H2,22,23,24,25,27).
What are the key properties of methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate?
methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate has a molecular weight of 486.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 4643570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).