2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C27H31N3O6S — CID 159286561

About 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 159286561) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 159286561
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(C#N)sc21)OC1CCCCC1
• InChI: InChI=1S/C27H31N3O6S/c1-16-21(14-28)37-24-22(16)23(31)30(27(2,3)25(32)33)26(34)29(24)15-20(36-17-10-6-5-7-11-17)18-12-8-9-13-19(18)35-4/h8-9,12-13,17,20H,5-7,10-11,15H2,1-4H3,(H,32,33)/t20-/m0/s1
• InChIKey: GKPQYQRQNMNAMG-FQEVSTJZSA-N
• XLogP: 4.32
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 159286561) is 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(C#N)sc21)OC1CCCCC1.

What is the InChIKey of 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is GKPQYQRQNMNAMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-16-21(14-28)37-24-22(16)23(31)30(27(2,3)25(32)33)26(34)29(24)15-20(36-17-10-6-5-7-11-17)18-12-8-9-13-19(18)35-4/h8-9,12-13,17,20H,5-7,10-11,15H2,1-4H3,(H,32,33)/t20-/m0/s1.

What are the key properties of 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 525.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 159286561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).