2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene

C28H31FO2S — CID 154622722

IUPAC2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene
SMILESCOCOc1c(-c2cc3ccccc3s2)cc(F)cc1C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C28H31FO2S/c1-26-11-18-12-27(2,14-26)16-28(13-18,15-26)22-10-20(29)9-21(25(22)31-17-30-3)24-8-19-6-4-5-7-23(19)32-24/h4-10,18H,11-17H2,1-3H3
InChIKeyNJPUHNKCURNANE-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.94
Rot. Bonds5

About 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene

2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene (PubChem CID 154622722) has the molecular formula C28H31FO2S and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene
PubChem CID154622722
Molecular FormulaC28H31FO2S
Molecular Weight450.62 g/mol
Exact Mass450.20
IUPAC Name2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene
SMILESCOCOc1c(-c2cc3ccccc3s2)cc(F)cc1C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C28H31FO2S/c1-26-11-18-12-27(2,14-26)16-28(13-18,15-26)22-10-20(29)9-21(25(22)31-17-30-3)24-8-19-6-4-5-7-23(19)32-24/h4-10,18H,11-17H2,1-3H3
InChIKeyNJPUHNKCURNANE-UHFFFAOYSA-N
XLogP7.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene?
The IUPAC name of 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene (CID 154622722) is 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene?
The canonical SMILES for 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene is COCOc1c(-c2cc3ccccc3s2)cc(F)cc1C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene?
The InChIKey is NJPUHNKCURNANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO2S/c1-26-11-18-12-27(2,14-26)16-28(13-18,15-26)22-10-20(29)9-21(25(22)31-17-30-3)24-8-19-6-4-5-7-23(19)32-24/h4-10,18H,11-17H2,1-3H3.
What are the key properties of 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene?
2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene has a molecular weight of 450.62 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene is sourced from PubChem (CID 154622722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).