[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate

C26H22F3N3O4S — CID 98054199

IUPAC[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCOc1ccccc1N1C(=O)C[C@@H](S/C(=N/Cc2ccccc2)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C26H22F3N3O4S/c1-35-21-10-6-5-9-20(21)32-23(33)15-22(24(32)34)37-25(30-16-17-7-3-2-4-8-17)31-18-11-13-19(14-12-18)36-26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,31)/t22-/m1/s1
InChIKeyIYWNCVROLBTBMM-JOCHJYFZSA-N
MW529.54 g/mol
LogP5.63
Rot. Bonds7

About [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate

[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate (PubChem CID 98054199) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
PubChem CID98054199
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCOc1ccccc1N1C(=O)C[C@@H](S/C(=N/Cc2ccccc2)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C26H22F3N3O4S/c1-35-21-10-6-5-9-20(21)32-23(33)15-22(24(32)34)37-25(30-16-17-7-3-2-4-8-17)31-18-11-13-19(14-12-18)36-26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,31)/t22-/m1/s1
InChIKeyIYWNCVROLBTBMM-JOCHJYFZSA-N
XLogP5.63
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054198
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 51446071
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2866482
[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
CID 3516238
2-[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 2215401
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The IUPAC name of [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate (CID 98054199) is [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The canonical SMILES for [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate is COc1ccccc1N1C(=O)C[C@@H](S/C(=N/Cc2ccccc2)Nc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The InChIKey is IYWNCVROLBTBMM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-35-21-10-6-5-9-20(21)32-23(33)15-22(24(32)34)37-25(30-16-17-7-3-2-4-8-17)31-18-11-13-19(14-12-18)36-26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,31)/t22-/m1/s1.
What are the key properties of [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate has a molecular weight of 529.54 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 98054199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).