3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid

C28H32FN3O7S — CID 146455337

About 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid

3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid (PubChem CID 146455337) has the molecular formula C28H32FN3O7S and a molecular weight of 573.64 g/mol. Its IUPAC name is 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid
• PubChem CID: 146455337
• Molecular Formula: C28H32FN3O7S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.19
• IUPAC Name: 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid
• SMILES: CCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)CC(=O)O)c(=O)c2c(C)c(C#N)sc21)OC1CCOCC1
• InChI: InChI=1S/C28H32FN3O7S/c1-5-38-20-7-6-17(29)12-19(20)21(39-18-8-10-37-11-9-18)15-31-26-24(16(2)22(14-30)40-26)25(35)32(27(31)36)28(3,4)13-23(33)34/h6-7,12,18,21H,5,8-11,13,15H2,1-4H3,(H,33,34)/t21-/m0/s1
• InChIKey: VLGXGBVJRHYYDE-NRFANRHFSA-N
• XLogP: 4.09
• TPSA: 132.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid?

The IUPAC name of 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid (CID 146455337) is 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid.

What is the SMILES notation for 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid?

The canonical SMILES for 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid is CCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)CC(=O)O)c(=O)c2c(C)c(C#N)sc21)OC1CCOCC1.

What is the InChIKey of 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid?

The InChIKey is VLGXGBVJRHYYDE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32FN3O7S/c1-5-38-20-7-6-17(29)12-19(20)21(39-18-8-10-37-11-9-18)15-31-26-24(16(2)22(14-30)40-26)25(35)32(27(31)36)28(3,4)13-23(33)34/h6-7,12,18,21H,5,8-11,13,15H2,1-4H3,(H,33,34)/t21-/m0/s1.

What are the key properties of 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid?

3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid has a molecular weight of 573.64 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyano-1-[(2R)-2-(2-ethoxy-5-fluorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 146455337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).