3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C28H29F2N3O6S — CID 172777938

About 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 172777938) has the molecular formula C28H29F2N3O6S and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 172777938
• Molecular Formula: C28H29F2N3O6S
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.17
• IUPAC Name: 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: Cc1sc2c(c1-c1ncco1)c(=O)n(CC(C)C(=O)O)c(=O)n2C[C@H](OC1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C28H29F2N3O6S/c1-16(26(35)36)14-32-24(34)22-21(23-31-12-13-38-23)17(2)40-25(22)33(27(32)37)15-20(18-6-4-3-5-7-18)39-19-8-10-28(29,30)11-9-19/h3-7,12-13,16,19-20H,8-11,14-15H2,1-2H3,(H,35,36)/t16?,20-/m0/s1
• InChIKey: NVYRJGDBYKWULY-FZCLLLDFSA-N
• XLogP: 5.24
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 172777938) is 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is Cc1sc2c(c1-c1ncco1)c(=O)n(CC(C)C(=O)O)c(=O)n2C[C@H](OC1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is NVYRJGDBYKWULY-FZCLLLDFSA-N. The full InChI is InChI=1S/C28H29F2N3O6S/c1-16(26(35)36)14-32-24(34)22-21(23-31-12-13-38-23)17(2)40-25(22)33(27(32)37)15-20(18-6-4-3-5-7-18)39-19-8-10-28(29,30)11-9-19/h3-7,12-13,16,19-20H,8-11,14-15H2,1-2H3,(H,35,36)/t16?,20-/m0/s1.

What are the key properties of 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 573.62 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 172777938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).