5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile

C23H27NOSSi — CID 140813659

IUPAC5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
SMILESCc1ccccc1-c1c(C#N)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C23H27NOSSi/c1-16-9-7-8-10-18(16)22-19-13-17(11-12-20(19)26-21(22)14-24)15-25-27(5,6)23(2,3)4/h7-13H,15H2,1-6H3
InChIKeyXHPHDKOWBNYNTB-UHFFFAOYSA-N
MW393.63 g/mol
LogP7.27
Rot. Bonds4

About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile (PubChem CID 140813659) has the molecular formula C23H27NOSSi and a molecular weight of 393.63 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
PubChem CID140813659
Molecular FormulaC23H27NOSSi
Molecular Weight393.63 g/mol
Exact Mass393.16
IUPAC Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
SMILESCc1ccccc1-c1c(C#N)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C23H27NOSSi/c1-16-9-7-8-10-18(16)22-19-13-17(11-12-20(19)26-21(22)14-24)15-25-27(5,6)23(2,3)4/h7-13H,15H2,1-6H3
InChIKeyXHPHDKOWBNYNTB-UHFFFAOYSA-N
XLogP7.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.63
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile (CID 140813659) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile is Cc1ccccc1-c1c(C#N)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is XHPHDKOWBNYNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NOSSi/c1-16-9-7-8-10-18(16)22-19-13-17(11-12-20(19)26-21(22)14-24)15-25-27(5,6)23(2,3)4/h7-13H,15H2,1-6H3.
What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 393.63 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 140813659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).