3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H29N3O4S — CID 67334171

IUPAC3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN(CC)Cc1ccc2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)sc2c1
InChIInChI=1S/C27H29N3O4S/c1-3-29(4-2)14-17-8-9-18-13-19(35-24(18)12-17)16-34-23-7-5-6-20-21(23)15-30(27(20)33)22-10-11-25(31)28-26(22)32/h5-9,12-13,22H,3-4,10-11,14-16H2,1-2H3,(H,28,31,32)
InChIKeyZOGJDWUPSNMMAK-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.08
Rot. Bonds8

About 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334171) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334171
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN(CC)Cc1ccc2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)sc2c1
InChIInChI=1S/C27H29N3O4S/c1-3-29(4-2)14-17-8-9-18-13-19(35-24(18)12-17)16-34-23-7-5-6-20-21(23)15-30(27(20)33)22-10-11-25(31)28-26(22)32/h5-9,12-13,22H,3-4,10-11,14-16H2,1-2H3,(H,28,31,32)
InChIKeyZOGJDWUPSNMMAK-UHFFFAOYSA-N
XLogP4.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 129236698
3-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353405
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163787120
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
CID 144735394
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389274
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67333740
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334171) is 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(CC)Cc1ccc2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)sc2c1.
What is the InChIKey of 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZOGJDWUPSNMMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-29(4-2)14-17-8-9-18-13-19(35-24(18)12-17)16-34-23-7-5-6-20-21(23)15-30(27(20)33)22-10-11-25(31)28-26(22)32/h5-9,12-13,22H,3-4,10-11,14-16H2,1-2H3,(H,28,31,32).
What are the key properties of 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).