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

C21H19N3O4S — CID 9131732

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)sc2c1CCC2
InChIInChI=1S/C21H19N3O4S/c22-11-15-13-6-3-8-17(13)29-20(15)23-18(25)12-28-21(27)14-5-1-2-7-16(14)24-10-4-9-19(24)26/h1-2,5,7H,3-4,6,8-10,12H2,(H,23,25)
InChIKeyOWUKGMPUIFQIBE-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.03
Rot. Bonds5

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

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9131732) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9131732
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)sc2c1CCC2
InChIInChI=1S/C21H19N3O4S/c22-11-15-13-6-3-8-17(13)29-20(15)23-18(25)12-28-21(27)14-5-1-2-7-16(14)24-10-4-9-19(24)26/h1-2,5,7H,3-4,6,8-10,12H2,(H,23,25)
InChIKeyOWUKGMPUIFQIBE-UHFFFAOYSA-N
XLogP3.03
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926906
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540375
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926909
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132614
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4588541
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25373340
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607082
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3916553

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9131732) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is N#Cc1c(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is OWUKGMPUIFQIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c22-11-15-13-6-3-8-17(13)29-20(15)23-18(25)12-28-21(27)14-5-1-2-7-16(14)24-10-4-9-19(24)26/h1-2,5,7H,3-4,6,8-10,12H2,(H,23,25).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 409.47 g/mol, XLogP of 3.03, 5 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] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9131732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).