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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole

C80H98BrN15O15S3 — CID 157416676

About 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole

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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole (PubChem CID 157416676) has the molecular formula C80H98BrN15O15S3 and a molecular weight of 1685.86 g/mol. Its IUPAC name is 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole
• PubChem CID: 157416676
• Molecular Formula: C80H98BrN15O15S3
• Molecular Weight: 1685.86 g/mol
• Exact Mass: 1683.57
• IUPAC Name: 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole
• SMILES: Cc1c(-n2cncn2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1.Cc1c(-n2cncn2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)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.c1nc[nH]n1
• InChI: InChI=1S/C28H35N5O5S.C26H33BrN2O5S.C24H27N5O5S.C2H3N3/c1-17(2)37-20(19-12-10-9-11-13-19)14-31-24-21(18(3)23(39-24)32-16-29-15-30-32)22(34)33(26(31)36)28(7,8)25(35)38-27(4,5)6;1-15(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)11-27-21-18(15(3)20(35-21)28-13-25-12-26-28)19(30)29(23(27)33)24(4,5)22(31)32;1-3-2-5-4-1/h9-13,15-17,20H,14H2,1-8H3;9-13,15,18H,14H2,1-8H3;6-10,12-14,17H,11H2,1-5H3,(H,31,32);1-2H,(H,3,4,5)/t20-;18-;17-;/m000./s1
• InChIKey: BOXSDCJKJFJXJB-TYBGNZDFSA-N
• XLogP: 12.80
• TPSA: 352.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.86
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole?

The IUPAC name of 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole (CID 157416676) is 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole.

What is the SMILES notation for 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole?

The canonical SMILES for 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole is Cc1c(-n2cncn2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1.Cc1c(-n2cncn2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)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.c1nc[nH]n1.

What is the InChIKey of 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole?

The InChIKey is BOXSDCJKJFJXJB-TYBGNZDFSA-N. The full InChI is InChI=1S/C28H35N5O5S.C26H33BrN2O5S.C24H27N5O5S.C2H3N3/c1-17(2)37-20(19-12-10-9-11-13-19)14-31-24-21(18(3)23(39-24)32-16-29-15-30-32)22(34)33(26(31)36)28(7,8)25(35)38-27(4,5)6;1-15(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)11-27-21-18(15(3)20(35-21)28-13-25-12-26-28)19(30)29(23(27)33)24(4,5)22(31)32;1-3-2-5-4-1/h9-13,15-17,20H,14H2,1-8H3;9-13,15,18H,14H2,1-8H3;6-10,12-14,17H,11H2,1-5H3,(H,31,32);1-2H,(H,3,4,5)/t20-;18-;17-;/m000./s1.

What are the key properties of 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole?

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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole has a molecular weight of 1685.86 g/mol, XLogP of 12.80, 23 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole is sourced from PubChem (CID 157416676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).