6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

C23H24N2O3S — CID 19897721

IUPAC6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCN(CCCN1Cc2cc3c(cc2C1=O)OCO3)CCc1cc2ccccc2s1
InChIInChI=1S/C23H24N2O3S/c1-24(10-7-18-11-16-5-2-3-6-22(16)29-18)8-4-9-25-14-17-12-20-21(28-15-27-20)13-19(17)23(25)26/h2-3,5-6,11-13H,4,7-10,14-15H2,1H3
InChIKeyJPAJXSHTMRONRP-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.15
Rot. Bonds7

About 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 19897721) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

Compound Name6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
PubChem CID19897721
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCN(CCCN1Cc2cc3c(cc2C1=O)OCO3)CCc1cc2ccccc2s1
InChIInChI=1S/C23H24N2O3S/c1-24(10-7-18-11-16-5-2-3-6-22(16)29-18)8-4-9-25-14-17-12-20-21(28-15-27-20)13-19(17)23(25)26/h2-3,5-6,11-13H,4,7-10,14-15H2,1H3
InChIKeyJPAJXSHTMRONRP-UHFFFAOYSA-N
XLogP4.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The IUPAC name of 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 19897721) is 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.
What is the SMILES notation for 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The canonical SMILES for 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is CN(CCCN1Cc2cc3c(cc2C1=O)OCO3)CCc1cc2ccccc2s1.
What is the InChIKey of 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The InChIKey is JPAJXSHTMRONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-24(10-7-18-11-16-5-2-3-6-22(16)29-18)8-4-9-25-14-17-12-20-21(28-15-27-20)13-19(17)23(25)26/h2-3,5-6,11-13H,4,7-10,14-15H2,1H3.
What are the key properties of 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 408.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 19897721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).