3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one

C18H16N2O2S — CID 57409315

IUPAC3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one
SMILESCN(C)N1C(=O)c2ccccc2C1(O)c1cc2ccccc2s1
InChIInChI=1S/C18H16N2O2S/c1-19(2)20-17(21)13-8-4-5-9-14(13)18(20,22)16-11-12-7-3-6-10-15(12)23-16/h3-11,22H,1-2H3
InChIKeyYCPYOCYQWXBRKI-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.03
Rot. Bonds2

About 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one

3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one (PubChem CID 57409315) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one
PubChem CID57409315
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one
SMILESCN(C)N1C(=O)c2ccccc2C1(O)c1cc2ccccc2s1
InChIInChI=1S/C18H16N2O2S/c1-19(2)20-17(21)13-8-4-5-9-14(13)18(20,22)16-11-12-7-3-6-10-15(12)23-16/h3-11,22H,1-2H3
InChIKeyYCPYOCYQWXBRKI-UHFFFAOYSA-N
XLogP3.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one (CID 57409315) is 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one is CN(C)N1C(=O)c2ccccc2C1(O)c1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one?
The InChIKey is YCPYOCYQWXBRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-19(2)20-17(21)13-8-4-5-9-14(13)18(20,22)16-11-12-7-3-6-10-15(12)23-16/h3-11,22H,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one?
3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one has a molecular weight of 324.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one is sourced from PubChem (CID 57409315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).