[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C20H17N3O4S — CID 7983972

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H17N3O4S/c1-13-9-17(28-12-22)7-8-18(13)23-19(24)11-26-20(25)14(2)27-16-5-3-15(10-21)4-6-16/h3-9,14H,11H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyGSDFBFNHIUXOAL-CQSZACIVSA-N
MW395.44 g/mol
LogP3.39
Rot. Bonds7

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983972) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7983972
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H17N3O4S/c1-13-9-17(28-12-22)7-8-18(13)23-19(24)11-26-20(25)14(2)27-16-5-3-15(10-21)4-6-16/h3-9,14H,11H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyGSDFBFNHIUXOAL-CQSZACIVSA-N
XLogP3.39
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984106
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984105
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978126
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983681
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978141
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887599
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 7983972) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is GSDFBFNHIUXOAL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-9-17(28-12-22)7-8-18(13)23-19(24)11-26-20(25)14(2)27-16-5-3-15(10-21)4-6-16/h3-9,14H,11H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 395.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).