2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one

C25H30N2OS — CID 57099410

IUPAC2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1ccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c2c1
InChIInChI=1S/C25H30N2OS/c1-16-5-6-23-21(11-16)19(15-29-23)7-8-25(4,26)9-10-27-14-20-12-17(2)18(3)13-22(20)24(27)28/h5-6,11-13,15H,7-10,14,26H2,1-4H3
InChIKeySOKXHUWKJXOLOI-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.52
Rot. Bonds6

About 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one

2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one (PubChem CID 57099410) has the molecular formula C25H30N2OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
PubChem CID57099410
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1ccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c2c1
InChIInChI=1S/C25H30N2OS/c1-16-5-6-23-21(11-16)19(15-29-23)7-8-25(4,26)9-10-27-14-20-12-17(2)18(3)13-22(20)24(27)28/h5-6,11-13,15H,7-10,14,26H2,1-4H3
InChIKeySOKXHUWKJXOLOI-UHFFFAOYSA-N
XLogP5.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one (CID 57099410) is 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one is Cc1ccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c2c1.
What is the InChIKey of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The InChIKey is SOKXHUWKJXOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-16-5-6-23-21(11-16)19(15-29-23)7-8-25(4,26)9-10-27-14-20-12-17(2)18(3)13-22(20)24(27)28/h5-6,11-13,15H,7-10,14,26H2,1-4H3.
What are the key properties of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one has a molecular weight of 406.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 57099410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).