2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one

C24H28N2O3S — CID 19897628

IUPAC2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCN(C)CCc1csc3ccccc13)C2
InChIInChI=1S/C24H28N2O3S/c1-25(12-9-17-16-30-23-8-5-4-7-19(17)23)10-6-11-26-15-18-13-21(28-2)22(29-3)14-20(18)24(26)27/h4-5,7-8,13-14,16H,6,9-12,15H2,1-3H3
InChIKeyNGFAFQVSOCLCOX-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.44
Rot. Bonds9

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

2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 19897628) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID19897628
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCN(C)CCc1csc3ccccc13)C2
InChIInChI=1S/C24H28N2O3S/c1-25(12-9-17-16-30-23-8-5-4-7-19(17)23)10-6-11-26-15-18-13-21(28-2)22(29-3)14-20(18)24(26)27/h4-5,7-8,13-14,16H,6,9-12,15H2,1-3H3
InChIKeyNGFAFQVSOCLCOX-UHFFFAOYSA-N
XLogP4.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 57313390
3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 14896350
6-[3-[2-(1-benzothiophen-2-yl)ethyl-methylamino]propyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 19897721
2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
CID 19897727
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897684
5,6-dimethyl-2-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-3H-isoindol-1-one
CID 19897743
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 57033229
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
CID 70386140
2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57160410
3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
CID 57295679

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one (CID 19897628) is 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CCCN(C)CCc1csc3ccccc13)C2.
What is the InChIKey of 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is NGFAFQVSOCLCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-25(12-9-17-16-30-23-8-5-4-7-19(17)23)10-6-11-26-15-18-13-21(28-2)22(29-3)14-20(18)24(26)27/h4-5,7-8,13-14,16H,6,9-12,15H2,1-3H3.
What are the key properties of 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one?
2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 424.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 19897628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).