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

C24H17ClN2O4S — CID 16540375

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C24H17ClN2O4S/c25-15-10-8-14(9-11-15)22(29)17-4-1-2-5-18(17)24(30)31-13-21(28)27-23-19(12-26)16-6-3-7-20(16)32-23/h1-2,4-5,8-11H,3,6-7,13H2,(H,27,28)
InChIKeyQJKTULPSBAOEQU-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.79
Rot. Bonds6

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

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 16540375) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID16540375
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C24H17ClN2O4S/c25-15-10-8-14(9-11-15)22(29)17-4-1-2-5-18(17)24(30)31-13-21(28)27-23-19(12-26)16-6-3-7-20(16)32-23/h1-2,4-5,8-11H,3,6-7,13H2,(H,27,28)
InChIKeyQJKTULPSBAOEQU-UHFFFAOYSA-N
XLogP4.79
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate with MolForge

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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] 3-chlorobenzoate
CID 7574893
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926909
[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-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] pyridine-4-carboxylate
CID 7783740
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925830
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[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-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667

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-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 16540375) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is N#Cc1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is QJKTULPSBAOEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c25-15-10-8-14(9-11-15)22(29)17-4-1-2-5-18(17)24(30)31-13-21(28)27-23-19(12-26)16-6-3-7-20(16)32-23/h1-2,4-5,8-11H,3,6-7,13H2,(H,27,28).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 464.93 g/mol, XLogP of 4.79, 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] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 16540375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).