2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one

C24H28N2O3S — CID 57313390

IUPAC2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCc1csc3ccccc13)C2
InChIInChI=1S/C24H28N2O3S/c1-24(25,9-8-16-15-30-22-7-5-4-6-18(16)22)10-11-26-14-17-12-20(28-2)21(29-3)13-19(17)23(26)27/h4-7,12-13,15H,8-11,14,25H2,1-3H3
InChIKeyHAVALPXKTGTIRQ-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.61
Rot. Bonds8

About 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one

2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 57313390) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID57313390
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCc1csc3ccccc13)C2
InChIInChI=1S/C24H28N2O3S/c1-24(25,9-8-16-15-30-22-7-5-4-6-18(16)22)10-11-26-14-17-12-20(28-2)21(29-3)13-19(17)23(26)27/h4-7,12-13,15H,8-11,14,25H2,1-3H3
InChIKeyHAVALPXKTGTIRQ-UHFFFAOYSA-N
XLogP4.61
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19897628
2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 57033229
2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 57099410
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 57230882
2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57160410
2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57186592
2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
CID 57172735
2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione
CID 57221491
2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 56978095
2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57104406
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
CID 170050760

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one (CID 57313390) is 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCc1csc3ccccc13)C2.
What is the InChIKey of 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is HAVALPXKTGTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-24(25,9-8-16-15-30-22-7-5-4-6-18(16)22)10-11-26-14-17-12-20(28-2)21(29-3)13-19(17)23(26)27/h4-7,12-13,15H,8-11,14,25H2,1-3H3.
What are the key properties of 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one?
2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 424.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 57313390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).