2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one

C17H17NOS — CID 83209448

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CC3CSc4ccccc43)cc21
InChIInChI=1S/C17H17NOS/c19-16-6-3-4-12-8-18(10-15(12)16)9-13-11-20-17-7-2-1-5-14(13)17/h1-2,5,7-8,10,13H,3-4,6,9,11H2
InChIKeyKSPZVKQGQXLWOI-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.90
Rot. Bonds2

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83209448) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one
PubChem CID83209448
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CC3CSc4ccccc43)cc21
InChIInChI=1S/C17H17NOS/c19-16-6-3-4-12-8-18(10-15(12)16)9-13-11-20-17-7-2-1-5-14(13)17/h1-2,5,7-8,10,13H,3-4,6,9,11H2
InChIKeyKSPZVKQGQXLWOI-UHFFFAOYSA-N
XLogP3.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79221343
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79221528
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513812
2-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-isoindol-4-one
CID 83208014
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 79215655
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one
CID 79220650
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione
CID 79348509
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpyrrolidin-2-one
CID 79349638
1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol
CID 79220980
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one (CID 83209448) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(CC3CSc4ccccc43)cc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is KSPZVKQGQXLWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c19-16-6-3-4-12-8-18(10-15(12)16)9-13-11-20-17-7-2-1-5-14(13)17/h1-2,5,7-8,10,13H,3-4,6,9,11H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 283.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83209448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).