8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid

C48H61F3N4O12S2Si2 — CID 136608437

IUPAC8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCc1ccccc1-c1cc(O)c2nc[nH]c(=O)c2c1.C[Si](C)(C)CCOCOc1cc(-c2ccccc2CCS(C)(=O)=O)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H44N2O6SSi2.C17H16N2O4S.C2HF3O2/c1-38(33,34)15-12-23-10-8-9-11-25(23)24-18-26-28(27(19-24)37-22-36-14-17-40(5,6)7)30-20-31(29(26)32)21-35-13-16-39(2,3)4;1-24(22,23)7-6-11-4-2-3-5-13(11)12-8-14-16(15(20)9-12)18-10-19-17(14)21;3-2(4,5)1(6)7/h8-11,18-20H,12-17,21-22H2,1-7H3;2-5,8-10,20H,6-7H2,1H3,(H,18,19,21);(H,6,7)
InChIKeyXKZOSZIVMIWVLL-UHFFFAOYSA-N
MW1063.33 g/mol
LogP8.17
Rot. Bonds19

About 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid

8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136608437) has the molecular formula C48H61F3N4O12S2Si2 and a molecular weight of 1063.33 g/mol. Its IUPAC name is 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136608437
Molecular FormulaC48H61F3N4O12S2Si2
Molecular Weight1063.33 g/mol
Exact Mass1062.32
IUPAC Name8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCc1ccccc1-c1cc(O)c2nc[nH]c(=O)c2c1.C[Si](C)(C)CCOCOc1cc(-c2ccccc2CCS(C)(=O)=O)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H44N2O6SSi2.C17H16N2O4S.C2HF3O2/c1-38(33,34)15-12-23-10-8-9-11-25(23)24-18-26-28(27(19-24)37-22-36-14-17-40(5,6)7)30-20-31(29(26)32)21-35-13-16-39(2,3)4;1-24(22,23)7-6-11-4-2-3-5-13(11)12-8-14-16(15(20)9-12)18-10-19-17(14)21;3-2(4,5)1(6)7/h8-11,18-20H,12-17,21-22H2,1-7H3;2-5,8-10,20H,6-7H2,1H3,(H,18,19,21);(H,6,7)
InChIKeyXKZOSZIVMIWVLL-UHFFFAOYSA-N
XLogP8.17
TPSA234.14 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.33
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136608437) is 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid is CS(=O)(=O)CCc1ccccc1-c1cc(O)c2nc[nH]c(=O)c2c1.C[Si](C)(C)CCOCOc1cc(-c2ccccc2CCS(C)(=O)=O)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XKZOSZIVMIWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O6SSi2.C17H16N2O4S.C2HF3O2/c1-38(33,34)15-12-23-10-8-9-11-25(23)24-18-26-28(27(19-24)37-22-36-14-17-40(5,6)7)30-20-31(29(26)32)21-35-13-16-39(2,3)4;1-24(22,23)7-6-11-4-2-3-5-13(11)12-8-14-16(15(20)9-12)18-10-19-17(14)21;3-2(4,5)1(6)7/h8-11,18-20H,12-17,21-22H2,1-7H3;2-5,8-10,20H,6-7H2,1H3,(H,18,19,21);(H,6,7).
What are the key properties of 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?
8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 1063.33 g/mol, XLogP of 8.17, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-[2-(2-methylsulfonylethyl)phenyl]-3H-quinazolin-4-one;6-[2-(2-methylsulfonylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136608437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).