[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C24H17N3O5S — CID 2443492

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17N3O5S/c25-13-16-10-11-33-21(16)26-20(28)14-32-24(31)19(12-15-6-2-1-3-7-15)27-22(29)17-8-4-5-9-18(17)23(27)30/h1-11,19H,12,14H2,(H,26,28)/t19-/m0/s1
InChIKeyKXGMOGPYDXBASM-IBGZPJMESA-N
MW459.48 g/mol
LogP3.01
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2443492) 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] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2443492
Molecular FormulaC24H17N3O5S
Molecular Weight459.48 g/mol
Exact Mass459.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17N3O5S/c25-13-16-10-11-33-21(16)26-20(28)14-32-24(31)19(12-15-6-2-1-3-7-15)27-22(29)17-8-4-5-9-18(17)23(27)30/h1-11,19H,12,14H2,(H,26,28)/t19-/m0/s1
InChIKeyKXGMOGPYDXBASM-IBGZPJMESA-N
XLogP3.01
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 ≤ 53.01
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-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2494846
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 55936240
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
2-amino-N-(3-cyanothiophen-2-yl)-3-phenylpropanamide
CID 61258574
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318355
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2443492) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is N#Cc1ccsc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is KXGMOGPYDXBASM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H17N3O5S/c25-13-16-10-11-33-21(16)26-20(28)14-32-24(31)19(12-15-6-2-1-3-7-15)27-22(29)17-8-4-5-9-18(17)23(27)30/h1-11,19H,12,14H2,(H,26,28)/t19-/m0/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 459.48 g/mol, XLogP of 3.01, 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] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2443492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).