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

C26H29BrN2O7S — CID 137435831

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

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 137435831) has the molecular formula C26H29BrN2O7S and a molecular weight of 593.50 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 137435831
• Molecular Formula: C26H29BrN2O7S
• Molecular Weight: 593.50 g/mol
• Exact Mass: 592.09
• IUPAC Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C26H29BrN2O7S/c1-15-20-22(30)29(26(24(31)32)10-5-11-26)25(33)28(23(20)37-21(15)27)14-19(36-16-8-12-35-13-9-16)17-6-3-4-7-18(17)34-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3,(H,31,32)/t19-/m0/s1
• InChIKey: KQELZIMIZJIUEZ-IBGZPJMESA-N
• XLogP: 4.20
• TPSA: 108.99 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	593.50
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid (CID 137435831) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid is COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

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

The InChIKey is KQELZIMIZJIUEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29BrN2O7S/c1-15-20-22(30)29(26(24(31)32)10-5-11-26)25(33)28(23(20)37-21(15)27)14-19(36-16-8-12-35-13-9-16)17-6-3-4-7-18(17)34-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3,(H,31,32)/t19-/m0/s1.

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

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 593.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 137435831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).