[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C18H16N2O3S — CID 7806663

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H16N2O3S/c1-13(24-16-8-3-2-4-9-16)18(22)23-12-17(21)20-15-7-5-6-14(10-15)11-19/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyLVCNIBZCJGGNTM-ZDUSSCGKSA-N
MW340.40 g/mol
LogP3.22
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806663) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806663
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H16N2O3S/c1-13(24-16-8-3-2-4-9-16)18(22)23-12-17(21)20-15-7-5-6-14(10-15)11-19/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyLVCNIBZCJGGNTM-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-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597744
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884950
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806663) is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is LVCNIBZCJGGNTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13(24-16-8-3-2-4-9-16)18(22)23-12-17(21)20-15-7-5-6-14(10-15)11-19/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(3-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-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).