2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one

C23H32N2O3S — CID 57160410

IUPAC2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCCCCc1cccs1)C2
InChIInChI=1S/C23H32N2O3S/c1-23(24,10-6-4-5-8-18-9-7-13-29-18)11-12-25-16-17-14-20(27-2)21(28-3)15-19(17)22(25)26/h7,9,13-15H,4-6,8,10-12,16,24H2,1-3H3
InChIKeyIKVOJVDLPXKUES-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.63
Rot. Bonds11

About 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one

2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 57160410) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID57160410
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCCCCc1cccs1)C2
InChIInChI=1S/C23H32N2O3S/c1-23(24,10-6-4-5-8-18-9-7-13-29-18)11-12-25-16-17-14-20(27-2)21(28-3)15-19(17)22(25)26/h7,9,13-15H,4-6,8,10-12,16,24H2,1-3H3
InChIKeyIKVOJVDLPXKUES-UHFFFAOYSA-N
XLogP4.63
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one (CID 57160410) is 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCCCCc1cccs1)C2.
What is the InChIKey of 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is IKVOJVDLPXKUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-23(24,10-6-4-5-8-18-9-7-13-29-18)11-12-25-16-17-14-20(27-2)21(28-3)15-19(17)22(25)26/h7,9,13-15H,4-6,8,10-12,16,24H2,1-3H3.
What are the key properties of 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one?
2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 416.59 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 57160410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).