2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide

C18H15FN2O2S — CID 122133150

IUPAC2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
SMILESCSc1cc(C(=O)C(C#N)C(=O)Nc2cccc(C)c2)ccc1F
InChIInChI=1S/C18H15FN2O2S/c1-11-4-3-5-13(8-11)21-18(23)14(10-20)17(22)12-6-7-15(19)16(9-12)24-2/h3-9,14H,1-2H3,(H,21,23)
InChIKeyGPBODAPRMUSUNH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.82
Rot. Bonds5

About 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide

2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide (PubChem CID 122133150) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
PubChem CID122133150
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
SMILESCSc1cc(C(=O)C(C#N)C(=O)Nc2cccc(C)c2)ccc1F
InChIInChI=1S/C18H15FN2O2S/c1-11-4-3-5-13(8-11)21-18(23)14(10-20)17(22)12-6-7-15(19)16(9-12)24-2/h3-9,14H,1-2H3,(H,21,23)
InChIKeyGPBODAPRMUSUNH-UHFFFAOYSA-N
XLogP3.82
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.82
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

(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
CID 98450088
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)-3-oxopropanamide
CID 47052906
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide
CID 98548768
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide (CID 122133150) is 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide is CSc1cc(C(=O)C(C#N)C(=O)Nc2cccc(C)c2)ccc1F.
What is the InChIKey of 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
The InChIKey is GPBODAPRMUSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-11-4-3-5-13(8-11)21-18(23)14(10-20)17(22)12-6-7-15(19)16(9-12)24-2/h3-9,14H,1-2H3,(H,21,23).
What are the key properties of 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide has a molecular weight of 342.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 122133150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).