[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C22H21N3O4S — CID 3677550

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)sc2c1CCC2
InChIInChI=1S/C22H21N3O4S/c23-10-17-16-7-4-8-18(16)30-21(17)24-19(26)13-29-22(28)15-9-20(27)25(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-9,11-13H2,(H,24,26)
InChIKeyYOQINUUOKYYPJJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.64
Rot. Bonds6

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 3677550) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID3677550
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)sc2c1CCC2
InChIInChI=1S/C22H21N3O4S/c23-10-17-16-7-4-8-18(16)30-21(17)24-19(26)13-29-22(28)15-9-20(27)25(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-9,11-13H2,(H,24,26)
InChIKeyYOQINUUOKYYPJJ-UHFFFAOYSA-N
XLogP2.64
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 5170451
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3930218
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842729
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4682413
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131732
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4037022
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 3677550) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is N#Cc1c(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YOQINUUOKYYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c23-10-17-16-7-4-8-18(16)30-21(17)24-19(26)13-29-22(28)15-9-20(27)25(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-9,11-13H2,(H,24,26).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3677550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).