1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C30H37N3O8S — CID 129165282

About 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 129165282) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 129165282
• Molecular Formula: C30H37N3O8S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)c2c(C)c(C(=O)O)sc21)OC1CCOCC1
• InChI: InChI=1S/C30H37N3O8S/c1-18-23-25(34)33(30(2,3)28(37)31-13-7-8-14-31)29(38)32(26(23)42-24(18)27(35)36)17-22(41-19-11-15-40-16-12-19)20-9-5-6-10-21(20)39-4/h5-6,9-10,19,22H,7-8,11-17H2,1-4H3,(H,35,36)
• InChIKey: YGZAQMSPCQGCEY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 129.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 129165282) is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)c2c(C)c(C(=O)O)sc21)OC1CCOCC1.

What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is YGZAQMSPCQGCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-18-23-25(34)33(30(2,3)28(37)31-13-7-8-14-31)29(38)32(26(23)42-24(18)27(35)36)17-22(41-19-11-15-40-16-12-19)20-9-5-6-10-21(20)39-4/h5-6,9-10,19,22H,7-8,11-17H2,1-4H3,(H,35,36).

What are the key properties of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 599.71 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 129165282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).