[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate

C23H26FN3O4S — CID 40844045

IUPAC[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C23H26FN3O4S/c1-4-25-23(26-12-11-15-9-10-18(30-2)19(13-15)31-3)32-20-14-21(28)27(22(20)29)17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyCCWAZUDJXXWRCT-FQEVSTJZSA-N
MW459.54 g/mol
LogP3.42
Rot. Bonds8

About [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate

[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate (PubChem CID 40844045) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate
PubChem CID40844045
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C23H26FN3O4S/c1-4-25-23(26-12-11-15-9-10-18(30-2)19(13-15)31-3)32-20-14-21(28)27(22(20)29)17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyCCWAZUDJXXWRCT-FQEVSTJZSA-N
XLogP3.42
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.42
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

4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6344172
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
CID 138497247
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
CID 6343158
[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054199
[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054198
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4224838
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910661
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate?
The IUPAC name of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate (CID 40844045) is [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate is CCN/C(=N\CCc1ccc(OC)c(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate?
The InChIKey is CCWAZUDJXXWRCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-4-25-23(26-12-11-15-9-10-18(30-2)19(13-15)31-3)32-20-14-21(28)27(22(20)29)17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate?
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate has a molecular weight of 459.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate is sourced from PubChem (CID 40844045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).