2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H15NO2S — CID 69450027

IUPAC2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1Cc1ccc2sccc2c1
InChIInChI=1S/C17H15NO2S/c19-16-13-3-1-2-4-14(13)17(20)18(16)10-11-5-6-15-12(9-11)7-8-21-15/h5-9H,1-4,10H2
InChIKeyZQRNYNGJWZMSLD-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.64
Rot. Bonds2

About 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 69450027) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID69450027
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1Cc1ccc2sccc2c1
InChIInChI=1S/C17H15NO2S/c19-16-13-3-1-2-4-14(13)17(20)18(16)10-11-5-6-15-12(9-11)7-8-21-15/h5-9H,1-4,10H2
InChIKeyZQRNYNGJWZMSLD-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophen-5-ylmethanesulfonyl chloride
CID 11322580
2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one
CID 11064491
1-(1-benzothiophen-5-yl)-2-methylpropan-2-amine
CID 124505719
8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol
CID 145335825
2-[(2S)-4-(1-benzothiophen-5-ylmethyl)-1-methylpiperazin-2-yl]ethanol
CID 29088518
(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26333823
2-(1-benzothiophen-5-ylmethyl)guanidine;hydrobromide
CID 166213854
N-(1-benzothiophen-5-yl)-4-ethylbenzenesulfonamide
CID 55476960
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one
CID 59389006
N-(1-benzothiophen-5-yl)propane-1-sulfonamide
CID 60705280
3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1228097
4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene
CID 20731395

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 69450027) is 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1Cc1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is ZQRNYNGJWZMSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-16-13-3-1-2-4-14(13)17(20)18(16)10-11-5-6-15-12(9-11)7-8-21-15/h5-9H,1-4,10H2.
What are the key properties of 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 297.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 69450027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).