methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C20H17FN2O5S — CID 1109149

IUPACmethyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C20H17FN2O5S/c1-28-20(27)12-5-7-15(8-6-12)23-18(25)10-16(19(23)26)29-11-17(24)22-14-4-2-3-13(21)9-14/h2-9,16H,10-11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyYTSWBHAAOASGBG-INIZCTEOSA-N
MW416.43 g/mol
LogP2.62
Rot. Bonds6

About methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1109149) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1109149
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Namemethyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C20H17FN2O5S/c1-28-20(27)12-5-7-15(8-6-12)23-18(25)10-16(19(23)26)29-11-17(24)22-14-4-2-3-13(21)9-14/h2-9,16H,10-11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyYTSWBHAAOASGBG-INIZCTEOSA-N
XLogP2.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 1041144
2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7034600
ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18865204
ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 4859519
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1299581
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 66488896
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3106521
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 1109149) is methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is YTSWBHAAOASGBG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-28-20(27)12-5-7-15(8-6-12)23-18(25)10-16(19(23)26)29-11-17(24)22-14-4-2-3-13(21)9-14/h2-9,16H,10-11H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 416.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1109149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).