2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C27H32N4O6S — CID 129231578

About 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129231578) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 129231578
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[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(-n3cccn3)sc21)OCC(C)C
• InChI: InChI=1S/C27H32N4O6S/c1-16(2)15-37-20(18-10-7-8-11-19(18)36-6)14-29-24-21(17(3)23(38-24)30-13-9-12-28-30)22(32)31(26(29)35)27(4,5)25(33)34/h7-13,16,20H,14-15H2,1-6H3,(H,33,34)/t20-/m0/s1
• InChIKey: LFCKTDZFQYGDPC-FQEVSTJZSA-N
• XLogP: 3.96
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129231578) is 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[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(-n3cccn3)sc21)OCC(C)C.

What is the InChIKey of 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is LFCKTDZFQYGDPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-16(2)15-37-20(18-10-7-8-11-19(18)36-6)14-29-24-21(17(3)23(38-24)30-13-9-12-28-30)22(32)31(26(29)35)27(4,5)25(33)34/h7-13,16,20H,14-15H2,1-6H3,(H,33,34)/t20-/m0/s1.

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

2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 540.64 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129231578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).