[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone

C27H26BrFO2SSi — CID 177266090

IUPAC[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C27H26BrFO2SSi/c1-27(2,3)33(4,5)31-21-14-15-22-23(16-21)32-26(18-6-10-19(28)11-7-18)24(22)25(30)17-8-12-20(29)13-9-17/h6-16H,1-5H3
InChIKeyARFAOMWRHYWKSN-UHFFFAOYSA-N
MW541.56 g/mol
LogP9.08
Rot. Bonds5

About [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone

[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone (PubChem CID 177266090) has the molecular formula C27H26BrFO2SSi and a molecular weight of 541.56 g/mol. Its IUPAC name is [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
PubChem CID177266090
Molecular FormulaC27H26BrFO2SSi
Molecular Weight541.56 g/mol
Exact Mass540.06
IUPAC Name[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C27H26BrFO2SSi/c1-27(2,3)33(4,5)31-21-14-15-22-23(16-21)32-26(18-6-10-19(28)11-7-18)24(22)25(30)17-8-12-20(29)13-9-17/h6-16H,1-5H3
InChIKeyARFAOMWRHYWKSN-UHFFFAOYSA-N
XLogP9.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 59.08
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 [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone (CID 177266090) is [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone is CC(C)(C)[Si](C)(C)Oc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(Br)cc3)sc2c1.
What is the InChIKey of [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is ARFAOMWRHYWKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFO2SSi/c1-27(2,3)33(4,5)31-21-14-15-22-23(16-21)32-26(18-6-10-19(28)11-7-18)24(22)25(30)17-8-12-20(29)13-9-17/h6-16H,1-5H3.
What are the key properties of [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 541.56 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 177266090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).