6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C29H44N2O4SSi2 — CID 90258154

IUPAC6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESCSCCc1ccccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1
InChIInChI=1S/C29H44N2O4SSi2/c1-36-15-12-23-10-8-9-11-25(23)24-18-26-28(27(19-24)35-22-34-14-17-38(5,6)7)30-20-31(29(26)32)21-33-13-16-37(2,3)4/h8-11,18-20H,12-17,21-22H2,1-7H3
InChIKeyRKSXMLFDOZPTQW-UHFFFAOYSA-N
MW572.92 g/mol
LogP6.97
Rot. Bonds15

About 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 90258154) has the molecular formula C29H44N2O4SSi2 and a molecular weight of 572.92 g/mol. Its IUPAC name is 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID90258154
Molecular FormulaC29H44N2O4SSi2
Molecular Weight572.92 g/mol
Exact Mass572.26
IUPAC Name6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESCSCCc1ccccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1
InChIInChI=1S/C29H44N2O4SSi2/c1-36-15-12-23-10-8-9-11-25(23)24-18-26-28(27(19-24)35-22-34-14-17-38(5,6)7)30-20-31(29(26)32)21-33-13-16-37(2,3)4/h8-11,18-20H,12-17,21-22H2,1-7H3
InChIKeyRKSXMLFDOZPTQW-UHFFFAOYSA-N
XLogP6.97
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 90258154) is 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is CSCCc1ccccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1.
What is the InChIKey of 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is RKSXMLFDOZPTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4SSi2/c1-36-15-12-23-10-8-9-11-25(23)24-18-26-28(27(19-24)35-22-34-14-17-38(5,6)7)30-20-31(29(26)32)21-33-13-16-37(2,3)4/h8-11,18-20H,12-17,21-22H2,1-7H3.
What are the key properties of 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 572.92 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylsulfanylethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 90258154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).