N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

C24H22N2O2S — CID 20905614

IUPACN-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCSc1cccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C24H22N2O2S/c1-29-20-12-7-11-19(15-20)25-23(27)22(14-17-8-3-2-4-9-17)26-16-18-10-5-6-13-21(18)24(26)28/h2-13,15,22H,14,16H2,1H3,(H,25,27)
InChIKeyJCZOMUKMILZFIU-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.61
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (PubChem CID 20905614) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
PubChem CID20905614
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCSc1cccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C24H22N2O2S/c1-29-20-12-7-11-19(15-20)25-23(27)22(14-17-8-3-2-4-9-17)26-16-18-10-5-6-13-21(18)24(26)28/h2-13,15,22H,14,16H2,1H3,(H,25,27)
InChIKeyJCZOMUKMILZFIU-UHFFFAOYSA-N
XLogP4.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
4-methyl-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905757
2-(3-oxo-1H-isoindol-2-yl)-N-(3-phenoxyphenyl)-3-phenylpropanamide
CID 56933248
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
(2R)-N-(2,4-dimethylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688551
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688537
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 91638341
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278142

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (CID 20905614) is N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is CSc1cccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The InChIKey is JCZOMUKMILZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-29-20-12-7-11-19(15-20)25-23(27)22(14-17-8-3-2-4-9-17)26-16-18-10-5-6-13-21(18)24(26)28/h2-13,15,22H,14,16H2,1H3,(H,25,27).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide has a molecular weight of 402.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 20905614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).