3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C26H26N2O4S — CID 46278142

IUPAC3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2cccc(SC)c2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H26N2O4S/c1-31-23-12-11-17(13-24(23)32-2)22(28-16-18-7-4-5-10-21(18)26(28)30)15-25(29)27-19-8-6-9-20(14-19)33-3/h4-14,22H,15-16H2,1-3H3,(H,27,29)
InChIKeyCIYFVQKGJGYVIB-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.15
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 46278142) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID46278142
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2cccc(SC)c2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H26N2O4S/c1-31-23-12-11-17(13-24(23)32-2)22(28-16-18-7-4-5-10-21(18)26(28)30)15-25(29)27-19-8-6-9-20(14-19)33-3/h4-14,22H,15-16H2,1-3H3,(H,27,29)
InChIKeyCIYFVQKGJGYVIB-UHFFFAOYSA-N
XLogP5.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3R)-N-(3-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691045
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 46278131
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723043

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 46278142) is 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccc(C(CC(=O)Nc2cccc(SC)c2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is CIYFVQKGJGYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-31-23-12-11-17(13-24(23)32-2)22(28-16-18-7-4-5-10-21(18)26(28)30)15-25(29)27-19-8-6-9-20(14-19)33-3/h4-14,22H,15-16H2,1-3H3,(H,27,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 462.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 46278142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).