2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid

C24H29BrN2O8S2 — CID 121449889

About 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid

2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid (PubChem CID 121449889) has the molecular formula C24H29BrN2O8S2 and a molecular weight of 617.54 g/mol. Its IUPAC name is 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid
• PubChem CID: 121449889
• Molecular Formula: C24H29BrN2O8S2
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.05
• IUPAC Name: 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1[C@H](CN1c2sc(Br)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCOCC1
• InChI: InChI=1S/C24H29BrN2O8S2/c1-14-19-21(28)27(24(2,3)23(29)30)37(31,32)26(22(19)36-20(14)25)13-18(35-15-9-11-34-12-10-15)16-7-5-6-8-17(16)33-4/h5-8,15,18H,9-13H2,1-4H3,(H,29,30)/t18-/m0/s1
• InChIKey: FKCWDQDKDHTTIR-SFHVURJKSA-N
• XLogP: 4.13
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid (CID 121449889) is 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](CN1c2sc(Br)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCOCC1.

What is the InChIKey of 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid?

The InChIKey is FKCWDQDKDHTTIR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29BrN2O8S2/c1-14-19-21(28)27(24(2,3)23(29)30)37(31,32)26(22(19)36-20(14)25)13-18(35-15-9-11-34-12-10-15)16-7-5-6-8-17(16)33-4/h5-8,15,18H,9-13H2,1-4H3,(H,29,30)/t18-/m0/s1.

What are the key properties of 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid?

2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid has a molecular weight of 617.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121449889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).