2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde

C108H136Br3F3N10O24S4 — CID 161498960

About 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde

2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde (PubChem CID 161498960) has the molecular formula C108H136Br3F3N10O24S4 and a molecular weight of 2384.30 g/mol. Its IUPAC name is 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161498960
• Molecular Formula: C108H136Br3F3N10O24S4
• Molecular Weight: 2384.30 g/mol
• Exact Mass: 2379.62
• IUPAC Name: 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)O[C@@H](CO)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)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)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C[C@H](OC(C)C)c1ccccc1.Cc1ncco1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C26H33BrN2O5S.C25H27N3O6S.C22H25BrN2O5S.C15H19BrN2O4S.C11H16O2.C4H5NO.C2HF3O.C2H6.CH4/c1-15(2)33-18(17-12-10-9-11-13-17)14-28-22-19(16(3)20(27)35-22)21(30)29(24(28)32)26(7,8)23(31)34-25(4,5)6;1-14(2)34-17(16-9-7-6-8-10-16)13-27-22-18(15(3)19(35-22)20-26-11-12-33-20)21(29)28(24(27)32)25(4,5)23(30)31;1-12(2)30-15(14-9-7-6-8-10-14)11-24-19-16(13(3)17(23)31-19)18(26)25(21(24)29)22(4,5)20(27)28;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;1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-4-5-2-3-6-4;3-2(4,5)1-6;1-2;/h9-13,15,18H,14H2,1-8H3;6-12,14,17H,13H2,1-5H3,(H,30,31);6-10,12,15H,11H2,1-5H3,(H,27,28);1-6H3,(H,17,21);3-7,9,11-12H,8H2,1-2H3;2-3H,1H3;1H;1-2H3;1H4/t18-;17-;15-;;11-;;;;/m000.0..../s1/i;;;;;;;1D
• InChIKey: WGOVTNVUXBRZMI-UWHCCHFXSA-N
• XLogP: 22.43
• TPSA: 440.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.30
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde (CID 161498960) is 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde is C.CC(C)O[C@@H](CO)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)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)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C[C@H](OC(C)C)c1ccccc1.Cc1ncco1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde?

The InChIKey is WGOVTNVUXBRZMI-UWHCCHFXSA-N. The full InChI is InChI=1S/C26H33BrN2O5S.C25H27N3O6S.C22H25BrN2O5S.C15H19BrN2O4S.C11H16O2.C4H5NO.C2HF3O.C2H6.CH4/c1-15(2)33-18(17-12-10-9-11-13-17)14-28-22-19(16(3)20(27)35-22)21(30)29(24(28)32)26(7,8)23(31)34-25(4,5)6;1-14(2)34-17(16-9-7-6-8-10-16)13-27-22-18(15(3)19(35-22)20-26-11-12-33-20)21(29)28(24(27)32)25(4,5)23(30)31;1-12(2)30-15(14-9-7-6-8-10-14)11-24-19-16(13(3)17(23)31-19)18(26)25(21(24)29)22(4,5)20(27)28;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;1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-4-5-2-3-6-4;3-2(4,5)1-6;1-2;/h9-13,15,18H,14H2,1-8H3;6-12,14,17H,13H2,1-5H3,(H,30,31);6-10,12,15H,11H2,1-5H3,(H,27,28);1-6H3,(H,17,21);3-7,9,11-12H,8H2,1-2H3;2-3H,1H3;1H;1-2H3;1H4/t18-;17-;15-;;11-;;;;/m000.0..../s1/i;;;;;;;1D;.

What are the key properties of 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde?

2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde has a molecular weight of 2384.30 g/mol, XLogP of 22.43, 28 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[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;deuterioethane;methane;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-1,3-oxazole;(2R)-2-phenyl-2-propan-2-yloxyethanol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161498960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).