2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C13H14N2O3S — CID 81222454

IUPAC2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-13(2,12(17)18)19-8-11(16)15-10-6-4-3-5-9(10)7-14/h3-6H,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOBVXLEHYXRLIBD-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.09
Rot. Bonds5

About 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81222454) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81222454
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-13(2,12(17)18)19-8-11(16)15-10-6-4-3-5-9(10)7-14/h3-6H,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOBVXLEHYXRLIBD-UHFFFAOYSA-N
XLogP2.09
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid
CID 65263681
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
6-amino-N-(2-cyanophenyl)-4,4-dimethylhexanamide
CID 65292791
2-(2-chlorophenyl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 2390775
N-(2-cyanophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708526
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
N-(2-cyanophenyl)-2-hydroxy-2-methylbutanamide
CID 155930374

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81222454) is 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(C)(SCC(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is OBVXLEHYXRLIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13(2,12(17)18)19-8-11(16)15-10-6-4-3-5-9(10)7-14/h3-6H,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81222454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).