2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile

C109H118F4N24O23S4 — CID 160743726

About 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile

2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile (PubChem CID 160743726) has the molecular formula C109H118F4N24O23S4 and a molecular weight of 2336.55 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile
• PubChem CID: 160743726
• Molecular Formula: C109H118F4N24O23S4
• Molecular Weight: 2336.55 g/mol
• Exact Mass: 2334.76
• IUPAC Name: 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@@H](C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)C#N
• InChI: InChI=1S/C30H35FN6O5S.C27H29FN6O6S.2C26H27FN6O6S/c1-17(2)12-24(38)30(5,6)36-26(39)25-19(4)27(37-33-10-11-34-37)43-28(25)35(29(36)40)15-23(42-16-18(3)14-32)21-13-20(31)8-9-22(21)41-7;1-15-20-21(35)33(27(4,5)24(36)37)25(38)32(23(20)41-22(15)34-30-9-10-31-34)12-19(40-14-26(2,3)13-29)17-11-16(28)7-8-18(17)39-6;2*1-14(11-28)13-39-19(17-10-16(27)6-7-18(17)38-5)12-31-23-20(15(2)22(40-23)33-29-8-9-30-33)21(34)32(25(31)37)26(3,4)24(35)36/h8-11,13,17-18,23H,12,15-16H2,1-7H3;7-11,19H,12,14H2,1-6H3,(H,36,37);2*6-10,14,19H,12-13H2,1-5H3,(H,35,36)/t18-,23-;19-;14?,19-;14-,19+/m0001/s1
• InChIKey: RVXPVXZWXGSKCG-RBKYMADUSA-N
• XLogP: 13.92
• TPSA: 596.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 48
• Rotatable Bonds: 42
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.55
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

The IUPAC name of 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile (CID 160743726) is 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile.

What is the SMILES notation for 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

The canonical SMILES for 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@@H](C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)C#N.

What is the InChIKey of 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

The InChIKey is RVXPVXZWXGSKCG-RBKYMADUSA-N. The full InChI is InChI=1S/C30H35FN6O5S.C27H29FN6O6S.2C26H27FN6O6S/c1-17(2)12-24(38)30(5,6)36-26(39)25-19(4)27(37-33-10-11-34-37)43-28(25)35(29(36)40)15-23(42-16-18(3)14-32)21-13-20(31)8-9-22(21)41-7;1-15-20-21(35)33(27(4,5)24(36)37)25(38)32(23(20)41-22(15)34-30-9-10-31-34)12-19(40-14-26(2,3)13-29)17-11-16(28)7-8-18(17)39-6;2*1-14(11-28)13-39-19(17-10-16(27)6-7-18(17)38-5)12-31-23-20(15(2)22(40-23)33-29-8-9-30-33)21(34)32(25(31)37)26(3,4)24(35)36/h8-11,13,17-18,23H,12,15-16H2,1-7H3;7-11,19H,12,14H2,1-6H3,(H,36,37);2*6-10,14,19H,12-13H2,1-5H3,(H,35,36)/t18-,23-;19-;14?,19-;14-,19+/m0001/s1.

What are the key properties of 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile has a molecular weight of 2336.55 g/mol, XLogP of 13.92, 42 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile is sourced from PubChem (CID 160743726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).