2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide

C20H20N2O4S — CID 3137674

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-14-9-7-13(8-10-14)21-18(23)17(11-12-27-2)22-19(24)15-5-3-4-6-16(15)20(22)25/h3-10,17H,11-12H2,1-2H3,(H,21,23)
InChIKeySAFKKYGAWFOCHH-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.05
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide

2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 3137674) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID3137674
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-14-9-7-13(8-10-14)21-18(23)17(11-12-27-2)22-19(24)15-5-3-4-6-16(15)20(22)25/h3-10,17H,11-12H2,1-2H3,(H,21,23)
InChIKeySAFKKYGAWFOCHH-UHFFFAOYSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
Amphotalide
CID 71806
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
1-Ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
CID 24768118
3-[(4-Methoxyphenyl)amino]-1-methyl-4-phenyl-1H-pyrrole-2,5-dione
CID 24768120
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 6148417
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]-4-cyclohexyl-2-[(3-methoxyphenyl)formamido]butanamide
CID 23644741
Arylaminoethyl amide, 8l
CID 23648355
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide (CID 3137674) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide is COc1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is SAFKKYGAWFOCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-14-9-7-13(8-10-14)21-18(23)17(11-12-27-2)22-19(24)15-5-3-4-6-16(15)20(22)25/h3-10,17H,11-12H2,1-2H3,(H,21,23).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 384.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 3137674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).