3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid

C27H31BrN2O8S — CID 146525470

About 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid

3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid (PubChem CID 146525470) has the molecular formula C27H31BrN2O8S and a molecular weight of 623.52 g/mol. Its IUPAC name is 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid
• PubChem CID: 146525470
• Molecular Formula: C27H31BrN2O8S
• Molecular Weight: 623.52 g/mol
• Exact Mass: 622.10
• IUPAC Name: 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCCOC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C27H31BrN2O8S/c1-16-21-23(31)30(27(25(32)33)10-5-11-37-15-27)26(34)29(24(21)39-22(16)28)14-20(38-17-8-12-36-13-9-17)18-6-3-4-7-19(18)35-2/h3-4,6-7,17,20H,5,8-15H2,1-2H3,(H,32,33)
• InChIKey: YWKXRZWULQBYBR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 118.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid (CID 146525470) is 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid.

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

The canonical SMILES for 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid is COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCCOC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

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

The InChIKey is YWKXRZWULQBYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O8S/c1-16-21-23(31)30(27(25(32)33)10-5-11-37-15-27)26(34)29(24(21)39-22(16)28)14-20(38-17-8-12-36-13-9-17)18-6-3-4-7-19(18)35-2/h3-4,6-7,17,20H,5,8-15H2,1-2H3,(H,32,33).

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

3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid has a molecular weight of 623.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid is sourced from PubChem (CID 146525470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).