(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide

C13H14N2O2S — CID 98450610

IUPAC(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1cc(SC)ccc1C
InChIInChI=1S/C13H14N2O2S/c1-8-4-5-9(18-3)6-10(8)12(16)11(7-14)13(17)15-2/h4-6,11H,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyHYGUGMNARKTVTH-LLVKDONJSA-N
MW262.33 g/mol
LogP1.79
Rot. Bonds4

About (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide

(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide (PubChem CID 98450610) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide
PubChem CID98450610
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1cc(SC)ccc1C
InChIInChI=1S/C13H14N2O2S/c1-8-4-5-9(18-3)6-10(8)12(16)11(7-14)13(17)15-2/h4-6,11H,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyHYGUGMNARKTVTH-LLVKDONJSA-N
XLogP1.79
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide
CID 98361770
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879
propan-2-yl 2-methyl-5-methylsulfanylbenzoate
CID 112724210
N-(2-methoxyethoxy)-2-methyl-5-methylsulfanylbenzamide
CID 79676305
N-(2-acetamidoethyl)-2-methyl-5-methylsulfanylbenzamide
CID 47149231
N-(4-methoxyphenyl)-2-methyl-5-methylsulfanylbenzamide
CID 47148827
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-methylsulfanylbenzamide
CID 65110031
2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 61261706
2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
CID 55749295
2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
CID 175801821
5-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]thiophene-3-carboxylic acid
CID 63616313
N-(1-amino-2-methylpropan-2-yl)-2-methyl-5-methylsulfanylbenzamide
CID 119522951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide (CID 98450610) is (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)c1cc(SC)ccc1C.
What is the InChIKey of (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide?
The InChIKey is HYGUGMNARKTVTH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-4-5-9(18-3)6-10(8)12(16)11(7-14)13(17)15-2/h4-6,11H,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide?
(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide has a molecular weight of 262.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide is sourced from PubChem (CID 98450610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).