[tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C44H50FN5O6SSi — CID 140790577

IUPAC[tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESCCc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
InChIInChI=1S/C44H50FN5O6SSi/c1-8-30-19-20-31(45)27-35(30)36(55-32-21-25-54-26-22-32)28-48-40-37(29(2)39(57-40)50-46-23-24-47-50)38(51)49(42(48)53)44(6,7)41(52)56-58(43(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,23-24,27,32,36H,8,21-22,25-26,28H2,1-7H3
InChIKeyOUEPZRMJSZAFBB-UHFFFAOYSA-N
MW824.06 g/mol
LogP6.59
Rot. Bonds12

About [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

[tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 140790577) has the molecular formula C44H50FN5O6SSi and a molecular weight of 824.06 g/mol. Its IUPAC name is [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name[tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
PubChem CID140790577
Molecular FormulaC44H50FN5O6SSi
Molecular Weight824.06 g/mol
Exact Mass823.32
IUPAC Name[tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESCCc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
InChIInChI=1S/C44H50FN5O6SSi/c1-8-30-19-20-31(45)27-35(30)36(55-32-21-25-54-26-22-32)28-48-40-37(29(2)39(57-40)50-46-23-24-47-50)38(51)49(42(48)53)44(6,7)41(52)56-58(43(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,23-24,27,32,36H,8,21-22,25-26,28H2,1-7H3
InChIKeyOUEPZRMJSZAFBB-UHFFFAOYSA-N
XLogP6.59
TPSA119.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.06
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The IUPAC name of [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 140790577) is [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The canonical SMILES for [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is CCc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.
What is the InChIKey of [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The InChIKey is OUEPZRMJSZAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50FN5O6SSi/c1-8-30-19-20-31(45)27-35(30)36(55-32-21-25-54-26-22-32)28-48-40-37(29(2)39(57-40)50-46-23-24-47-50)38(51)49(42(48)53)44(6,7)41(52)56-58(43(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,23-24,27,32,36H,8,21-22,25-26,28H2,1-7H3.
What are the key properties of [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
[tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 824.06 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(diphenyl)silyl] 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 140790577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).