2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C127H135N15O30S4 — CID 157063656

About 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 157063656) has the molecular formula C127H135N15O30S4 and a molecular weight of 2479.82 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 157063656
• Molecular Formula: C127H135N15O30S4
• Molecular Weight: 2479.82 g/mol
• Exact Mass: 2477.84
• IUPAC Name: 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(n2cccc2)CC1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN2C(=O)CCC2C1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2cccn2C1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2occ(C)c2C1
• InChI: InChI=1S/C33H36N4O7S.C32H33N3O8S.C31H34N4O8S.C31H32N4O7S/c1-20-26-29(38)37(33(2,3)31(39)40)32(41)36(30(26)45-27(20)28-34-15-18-43-28)19-25(23-9-5-6-10-24(23)42-4)44-22-13-11-21(12-14-22)35-16-7-8-17-35;1-17-16-42-23-11-10-19(14-21(17)23)43-24(20-8-6-7-9-22(20)40-5)15-34-29-25(18(2)26(44-29)27-33-12-13-41-27)28(36)35(31(34)39)32(3,4)30(37)38;1-17-24-27(37)35(31(2,3)29(38)39)30(40)34(28(24)44-25(17)26-32-12-14-42-26)16-22(20-7-5-6-8-21(20)41-4)43-19-11-13-33-18(15-19)9-10-23(33)36;1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-13-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-12-11-19-8-7-14-33(19)16-20/h5-10,15-18,21-22,25H,11-14,19H2,1-4H3,(H,39,40);6-9,12-13,16,19,24H,10-11,14-15H2,1-5H3,(H,37,38);5-8,12,14,18-19,22H,9-11,13,15-16H2,1-4H3,(H,38,39);5-10,13-15,20,23H,11-12,16-17H2,1-4H3,(H,37,38)
• InChIKey: ABPSMVFISMJRJM-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 546.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 37
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.82
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 157063656) is 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(n2cccc2)CC1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN2C(=O)CCC2C1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2cccn2C1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCc2occ(C)c2C1.

What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is ABPSMVFISMJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7S.C32H33N3O8S.C31H34N4O8S.C31H32N4O7S/c1-20-26-29(38)37(33(2,3)31(39)40)32(41)36(30(26)45-27(20)28-34-15-18-43-28)19-25(23-9-5-6-10-24(23)42-4)44-22-13-11-21(12-14-22)35-16-7-8-17-35;1-17-16-42-23-11-10-19(14-21(17)23)43-24(20-8-6-7-9-22(20)40-5)15-34-29-25(18(2)26(44-29)27-33-12-13-41-27)28(36)35(31(34)39)32(3,4)30(37)38;1-17-24-27(37)35(31(2,3)29(38)39)30(40)34(28(24)44-25(17)26-32-12-14-42-26)16-22(20-7-5-6-8-21(20)41-4)43-19-11-13-33-18(15-19)9-10-23(33)36;1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-13-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-12-11-19-8-7-14-33(19)16-20/h5-10,15-18,21-22,25H,11-14,19H2,1-4H3,(H,39,40);6-9,12-13,16,19,24H,10-11,14-15H2,1-5H3,(H,37,38);5-8,12,14,18-19,22H,9-11,13,15-16H2,1-4H3,(H,38,39);5-10,13-15,20,23H,11-12,16-17H2,1-4H3,(H,37,38).

What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 2479.82 g/mol, XLogP of 19.51, 37 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-methoxyphenyl)-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(4-pyrrol-1-ylcyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydroindolizin-6-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).