[bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid

C₁₅₂H₁₇₆Br₃F₃N₁₄O₂₈S₆SiSn — CID 159045380

About [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid

[bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid (PubChem CID 159045380) has the molecular formula C₁₅₂H₁₇₆Br₃F₃N₁₄O₂₈S₆SiSn and a molecular weight of 3283.05 g/mol. Its IUPAC name is [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid
• PubChem CID: 159045380
• Molecular Formula: C₁₅₂H₁₇₆Br₃F₃N₁₄O₂₈S₆SiSn
• Molecular Weight: 3283.05 g/mol
• Exact Mass: 3278.74
• IUPAC Name: [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid
• SMILES: BrC(c1ccccc1)c1ccccc1.C.C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1ncco1.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)O)c(=O)c12.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(=O)c12.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C31H31N3O5S.C30H31N3O5SSi.C28H29BrN2O4S.C15H19BrN2O4S.C14H13N3O5S.C13H11Br.C4H8O.3C4H9.C3H2NO.CHF3O3S.CH4.Sn/c1-19-22-26(35)34(31(5,6)28(36)39-30(2,3)4)29(37)33(27(22)40-24(19)25-32-17-18-38-25)23(20-13-9-7-10-14-20)21-15-11-8-12-16-21;1-19-22-25(39-23(19)24-31-17-18-37-24)32-28(36)33(26(22)34)30(5,6)27(35)38-40(29(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21;1-17-20-23(32)31(28(5,6)25(33)35-27(2,3)4)26(34)30(24(20)36-22(17)29)21(18-13-9-7-10-14-18)19-15-11-8-12-16-19;1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4;1-6-7-10(23-8(6)9-15-4-5-22-9)16-13(21)17(11(7)18)14(2,3)12(19)20;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;3*1-3-4-2;1-2-5-3-4-1;2-1(3,4)8(5,6)7;;/h7-18,23H,1-6H3;7-18H,1-6H3,(H,32,36);7-16,21H,1-6H3;1-6H3,(H,17,21);4-5H,1-3H3,(H,16,21)(H,19,20);1-10,13H;1-4H2;3*1,3-4H2,2H3;1-2H;(H,5,6,7);1H4
• InChIKey: JWOVOQCLSCRVGN-UHFFFAOYSA-N
• XLogP: 31.63
• TPSA: 562.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3283.05
LogP ≤ 5	31.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid?

The IUPAC name of [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid (CID 159045380) is [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid.

What is the SMILES notation for [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid?

The canonical SMILES for [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid is BrC(c1ccccc1)c1ccccc1.C.C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1ncco1.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)O)c(=O)c12.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(=O)c12.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid?

The InChIKey is JWOVOQCLSCRVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S.C30H31N3O5SSi.C28H29BrN2O4S.C15H19BrN2O4S.C14H13N3O5S.C13H11Br.C4H8O.3C4H9.C3H2NO.CHF3O3S.CH4.Sn/c1-19-22-26(35)34(31(5,6)28(36)39-30(2,3)4)29(37)33(27(22)40-24(19)25-32-17-18-38-25)23(20-13-9-7-10-14-20)21-15-11-8-12-16-21;1-19-22-25(39-23(19)24-31-17-18-37-24)32-28(36)33(26(22)34)30(5,6)27(35)38-40(29(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21;1-17-20-23(32)31(28(5,6)25(33)35-27(2,3)4)26(34)30(24(20)36-22(17)29)21(18-13-9-7-10-14-18)19-15-11-8-12-16-19;1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4;1-6-7-10(23-8(6)9-15-4-5-22-9)16-13(21)17(11(7)18)14(2,3)12(19)20;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;3*1-3-4-2;1-2-5-3-4-1;2-1(3,4)8(5,6)7;;/h7-18,23H,1-6H3;7-18H,1-6H3,(H,32,36);7-16,21H,1-6H3;1-6H3,(H,17,21);4-5H,1-3H3,(H,16,21)(H,19,20);1-10,13H;1-4H2;3*1,3-4H2,2H3;1-2H;(H,5,6,7);1H4;.

What are the key properties of [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid?

[bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid has a molecular weight of 3283.05 g/mol, XLogP of 31.63, 34 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;[tert-butyl(diphenyl)silyl] 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxolane;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid is sourced from PubChem (CID 159045380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159045380 — identifiers, structure, computed properties (public domain)

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