2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C47H50F2N10O11S2 — CID 157329660

About 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 157329660) has the molecular formula C47H50F2N10O11S2 and a molecular weight of 1033.11 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 157329660
• Molecular Formula: C47H50F2N10O11S2
• Molecular Weight: 1033.11 g/mol
• Exact Mass: 1032.31
• IUPAC Name: 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@@H](O)c2cc(F)ccc2OC)c1=O.COc1ccc(F)cc1[C@H](O)Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C25H28FN5O5S.C22H22FN5O6S/c1-6-7-19(33)25(3,4)30-21(34)20-14(2)22(31-27-10-11-28-31)37-23(20)29(24(30)35)13-17(32)16-12-15(26)8-9-18(16)36-5;1-11-16-17(30)27(22(2,3)20(31)32)21(33)26(19(16)35-18(11)28-24-7-8-25-28)10-14(29)13-9-12(23)5-6-15(13)34-4/h8-12,17,32H,6-7,13H2,1-5H3;5-9,14,29H,10H2,1-4H3,(H,31,32)/t17-;14-/m11/s1
• InChIKey: BFDGWRBDTDQIGV-YXVKPHOCSA-N
• XLogP: 4.91
• TPSA: 262.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.11
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 157329660) is 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@@H](O)c2cc(F)ccc2OC)c1=O.COc1ccc(F)cc1[C@H](O)Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BFDGWRBDTDQIGV-YXVKPHOCSA-N. The full InChI is InChI=1S/C25H28FN5O5S.C22H22FN5O6S/c1-6-7-19(33)25(3,4)30-21(34)20-14(2)22(31-27-10-11-28-31)37-23(20)29(24(30)35)13-17(32)16-12-15(26)8-9-18(16)36-5;1-11-16-17(30)27(22(2,3)20(31)32)21(33)26(19(16)35-18(11)28-24-7-8-25-28)10-14(29)13-9-12(23)5-6-15(13)34-4/h8-12,17,32H,6-7,13H2,1-5H3;5-9,14,29H,10H2,1-4H3,(H,31,32)/t17-;14-/m11/s1.

What are the key properties of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1033.11 g/mol, XLogP of 4.91, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157329660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).