[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C21H19N3O4S — CID 8728238

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H19N3O4S/c22-10-12-29-18-8-2-1-7-17(18)23-19(25)14-28-21(27)15-5-3-6-16(13-15)24-11-4-9-20(24)26/h1-3,5-8,13H,4,9,11-12,14H2,(H,23,25)
InChIKeyFUMSJRDJWLARFQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.22
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728238) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728238
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H19N3O4S/c22-10-12-29-18-8-2-1-7-17(18)23-19(25)14-28-21(27)15-5-3-6-16(13-15)24-11-4-9-20(24)26/h1-3,5-8,13H,4,9,11-12,14H2,(H,23,25)
InChIKeyFUMSJRDJWLARFQ-UHFFFAOYSA-N
XLogP3.22
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726445
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726467
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727172
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42984399
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728202
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729283
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78889287

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728238) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is N#CCSc1ccccc1NC(=O)COC(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is FUMSJRDJWLARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c22-10-12-29-18-8-2-1-7-17(18)23-19(25)14-28-21(27)15-5-3-6-16(13-15)24-11-4-9-20(24)26/h1-3,5-8,13H,4,9,11-12,14H2,(H,23,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 409.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).