[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

C24H17N3O5S — CID 2494846

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C24H17N3O5S/c25-13-17-9-11-33-21(17)26-20(28)14-32-24(31)16-6-7-18-19(12-16)23(30)27(22(18)29)10-8-15-4-2-1-3-5-15/h1-7,9,11-12H,8,10,14H2,(H,26,28)
InChIKeyITIOCMIQOKTSCU-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.25
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 2494846) has the molecular formula C24H17N3O5S and a molecular weight of 459.48 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID2494846
Molecular FormulaC24H17N3O5S
Molecular Weight459.48 g/mol
Exact Mass459.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C24H17N3O5S/c25-13-17-9-11-33-21(17)26-20(28)14-32-24(31)16-6-7-18-19(12-16)23(30)27(22(18)29)10-8-15-4-2-1-3-5-15/h1-7,9,11-12H,8,10,14H2,(H,26,28)
InChIKeyITIOCMIQOKTSCU-UHFFFAOYSA-N
XLogP3.25
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 1188298
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2443492
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 2494846) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is ITIOCMIQOKTSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5S/c25-13-17-9-11-33-21(17)26-20(28)14-32-24(31)16-6-7-18-19(12-16)23(30)27(22(18)29)10-8-15-4-2-1-3-5-15/h1-7,9,11-12H,8,10,14H2,(H,26,28).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 2494846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).