(2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide

C16H13N3O2S — CID 98361425

IUPAC(2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc(Sc2ccccn2)cc1
InChIInChI=1S/C16H13N3O2S/c1-18-16(21)13(10-17)15(20)11-5-7-12(8-6-11)22-14-4-2-3-9-19-14/h2-9,13H,1H3,(H,18,21)/t13-/m0/s1
InChIKeyFLUJHUYJAOLHOW-ZDUSSCGKSA-N
MW311.37 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide

(2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide (PubChem CID 98361425) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide
PubChem CID98361425
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc(Sc2ccccn2)cc1
InChIInChI=1S/C16H13N3O2S/c1-18-16(21)13(10-17)15(20)11-5-7-12(8-6-11)22-14-4-2-3-9-19-14/h2-9,13H,1H3,(H,18,21)/t13-/m0/s1
InChIKeyFLUJHUYJAOLHOW-ZDUSSCGKSA-N
XLogP2.30
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide (CID 98361425) is (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide is CNC(=O)[C@@H](C#N)C(=O)c1ccc(Sc2ccccn2)cc1.
What is the InChIKey of (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide?
The InChIKey is FLUJHUYJAOLHOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-18-16(21)13(10-17)15(20)11-5-7-12(8-6-11)22-14-4-2-3-9-19-14/h2-9,13H,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide?
(2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide has a molecular weight of 311.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-methyl-3-oxo-3-(4-pyridin-2-ylsulfanylphenyl)propanamide is sourced from PubChem (CID 98361425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).