(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide

C17H16N2O2S — CID 98450182

IUPAC(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
SMILESCCc1sc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C17H16N2O2S/c1-3-14-11(2)9-15(22-14)16(20)13(10-18)17(21)19-12-7-5-4-6-8-12/h4-9,13H,3H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyODWLLYWCIPELLC-ZDUSSCGKSA-N
MW312.39 g/mol
LogP3.58
Rot. Bonds5

About (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide

(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide (PubChem CID 98450182) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
PubChem CID98450182
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
SMILESCCc1sc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C17H16N2O2S/c1-3-14-11(2)9-15(22-14)16(20)13(10-18)17(21)19-12-7-5-4-6-8-12/h4-9,13H,3H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyODWLLYWCIPELLC-ZDUSSCGKSA-N
XLogP3.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.58
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

N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
CID 51119464
2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
CID 87012075
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651302
5-ethyl-4-methyl-N-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 7914877
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972757
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
5-ethyl-N-(2-ethyl-6-methylphenyl)-4-methylthiophene-2-carboxamide
CID 4820644
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide?
The IUPAC name of (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide (CID 98450182) is (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide is CCc1sc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)cc1C.
What is the InChIKey of (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide?
The InChIKey is ODWLLYWCIPELLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-3-14-11(2)9-15(22-14)16(20)13(10-18)17(21)19-12-7-5-4-6-8-12/h4-9,13H,3H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide?
(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide has a molecular weight of 312.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 98450182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).