[bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid

C136H150Br3F4N15O30S6Sn — CID 158557707

About [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid (PubChem CID 158557707) has the molecular formula C136H150Br3F4N15O30S6Sn and a molecular weight of 3102.59 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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid
• PubChem CID: 158557707
• Molecular Formula: C136H150Br3F4N15O30S6Sn
• Molecular Weight: 3102.59 g/mol
• Exact Mass: 3098.56
• IUPAC Name: [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid
• SMILES: BrC(c1ccccc1)c1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ncco1.COc1ccccc1[C@H](CO)OC1CCOCC1.Cc1c(-c2ncco2)sc2[nH]c(=O)n(CC(=O)O)c(=O)c12.Cc1c(-c2ncco2)sc2[nH]c(=O)n(CC(N)=O)c(=O)c12.Cc1c(-c2ncco2)sc2c1c(=O)n(CC(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(CC(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(CC(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.[2H]CF
• InChI: InChI=1S/C29H27N3O5S.C26H25BrN2O4S.C14H20O4.C13H15BrN2O4S.C13H11Br.C12H10N4O4S.C12H9N3O5S.3C4H9.C3H2NO.CHF3O3S.CH3F.Sn/c1-18-22-26(34)31(17-21(33)37-29(2,3)4)28(35)32(27(22)38-24(18)25-30-15-16-36-25)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-16-20-23(31)28(15-19(30)33-26(2,3)4)25(32)29(24(20)34-22(16)27)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18;1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11;1-6-8-10(21-9(6)14)15-12(19)16(11(8)18)5-7(17)20-13(2,3)4;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-7-10(21-8(5)9-14-2-3-20-9)15-12(19)16(11(7)18)4-6(13)17;1-5-7-10(21-8(5)9-13-2-3-20-9)14-12(19)15(11(7)18)4-6(16)17;3*1-3-4-2;1-2-5-3-4-1;2-1(3,4)8(5,6)7;1-2;/h5-16,23H,17H2,1-4H3;5-14,21H,15H2,1-4H3;2-5,11,14-15H,6-10H2,1H3;5H2,1-4H3,(H,15,19);1-10,13H;2-3H,4H2,1H3,(H2,13,17)(H,15,19);2-3H,4H2,1H3,(H,14,19)(H,16,17);3*1,3-4H2,2H3;1-2H;(H,5,6,7);1H3;/t;;14-;;;;;;;;;;;/m..0.........../s1/i;;;;;;;;;;;;1D
• InChIKey: HQMMNFYATRKJCY-TVFZFHOXSA-N
• XLogP: 25.41
• TPSA: 618.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 36
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3102.59
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid (CID 158557707) is [bromo(phenyl)methyl]benzene;tert-butyl 2-(1-benzhydryl-6-bromo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid is BrC(c1ccccc1)c1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ncco1.COc1ccccc1[C@H](CO)OC1CCOCC1.Cc1c(-c2ncco2)sc2[nH]c(=O)n(CC(=O)O)c(=O)c12.Cc1c(-c2ncco2)sc2[nH]c(=O)n(CC(N)=O)c(=O)c12.Cc1c(-c2ncco2)sc2c1c(=O)n(CC(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(CC(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(CC(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.[2H]CF.

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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid?

The InChIKey is HQMMNFYATRKJCY-TVFZFHOXSA-N. The full InChI is InChI=1S/C29H27N3O5S.C26H25BrN2O4S.C14H20O4.C13H15BrN2O4S.C13H11Br.C12H10N4O4S.C12H9N3O5S.3C4H9.C3H2NO.CHF3O3S.CH3F.Sn/c1-18-22-26(34)31(17-21(33)37-29(2,3)4)28(35)32(27(22)38-24(18)25-30-15-16-36-25)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-16-20-23(31)28(15-19(30)33-26(2,3)4)25(32)29(24(20)34-22(16)27)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18;1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11;1-6-8-10(21-9(6)14)15-12(19)16(11(8)18)5-7(17)20-13(2,3)4;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-7-10(21-8(5)9-14-2-3-20-9)15-12(19)16(11(7)18)4-6(13)17;1-5-7-10(21-8(5)9-13-2-3-20-9)14-12(19)15(11(7)18)4-6(16)17;3*1-3-4-2;1-2-5-3-4-1;2-1(3,4)8(5,6)7;1-2;/h5-16,23H,17H2,1-4H3;5-14,21H,15H2,1-4H3;2-5,11,14-15H,6-10H2,1H3;5H2,1-4H3,(H,15,19);1-10,13H;2-3H,4H2,1H3,(H2,13,17)(H,15,19);2-3H,4H2,1H3,(H,14,19)(H,16,17);3*1,3-4H2,2H3;1-2H;(H,5,6,7);1H3;/t;;14-;;;;;;;;;;;/m..0.........../s1/i;;;;;;;;;;;;1D;.

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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid has a molecular weight of 3102.59 g/mol, XLogP of 25.41, 36 rotatable bonds, 7 hydrogen bond donors, and 44 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)acetate;tert-butyl 2-[1-benzhydryl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)acetate;deuterio(fluoro)methane;(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetamide;2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]acetic acid;tributyl(1,3-oxazol-2-yl)stannane;trifluoromethanesulfonic acid is sourced from PubChem (CID 158557707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).