[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C18H16N2O3S — CID 7806738

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O3S/c1-13(24-16-5-3-2-4-6-16)18(22)23-12-17(21)20-15-9-7-14(11-19)8-10-15/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyVSNLQDSCFPRTRV-ZDUSSCGKSA-N
MW340.40 g/mol
LogP3.22
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806738) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806738
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O3S/c1-13(24-16-5-3-2-4-6-16)18(22)23-12-17(21)20-15-9-7-14(11-19)8-10-15/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyVSNLQDSCFPRTRV-ZDUSSCGKSA-N
XLogP3.22
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806738) is [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is VSNLQDSCFPRTRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13(24-16-5-3-2-4-6-16)18(22)23-12-17(21)20-15-9-7-14(11-19)8-10-15/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 340.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).