[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

C25H21N3O4S — CID 42983927

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC(C(=O)OCC(=O)Nc3ccccc3C#N)C2c2cccs2)cc1
InChIInChI=1S/C25H21N3O4S/c1-16-8-10-18(11-9-16)28-23(30)13-19(24(28)21-7-4-12-33-21)25(31)32-15-22(29)27-20-6-3-2-5-17(20)14-26/h2-12,19,24H,13,15H2,1H3,(H,27,29)
InChIKeyGKNIBNZBMPFVLZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.20
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 42983927) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID42983927
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC(C(=O)OCC(=O)Nc3ccccc3C#N)C2c2cccs2)cc1
InChIInChI=1S/C25H21N3O4S/c1-16-8-10-18(11-9-16)28-23(30)13-19(24(28)21-7-4-12-33-21)25(31)32-15-22(29)27-20-6-3-2-5-17(20)14-26/h2-12,19,24H,13,15H2,1H3,(H,27,29)
InChIKeyGKNIBNZBMPFVLZ-UHFFFAOYSA-N
XLogP4.20
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42984570
[2-(cyclopropylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 41409452
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 100838278
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 40881921
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141715
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141563
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 2540488
(2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 52536684
(2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 40985167
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 31047795
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(2-oxo-1H-pyridin-3-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 95139249
(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 30749480

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 42983927) is [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is Cc1ccc(N2C(=O)CC(C(=O)OCC(=O)Nc3ccccc3C#N)C2c2cccs2)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is GKNIBNZBMPFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-8-10-18(11-9-16)28-23(30)13-19(24(28)21-7-4-12-33-21)25(31)32-15-22(29)27-20-6-3-2-5-17(20)14-26/h2-12,19,24H,13,15H2,1H3,(H,27,29).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 42983927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).