2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid

C26H27N3O7S — CID 146271249

About 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid

2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid (PubChem CID 146271249) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid
• PubChem CID: 146271249
• Molecular Formula: C26H27N3O7S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid
• SMILES: COc1ccccc1[C@@H](Cn1nc(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C26H27N3O7S/c1-15-22-23(32)18(13-21(30)31)28-29(26(22)37-24(15)25-27-9-12-35-25)14-20(36-16-7-10-34-11-8-16)17-5-3-4-6-19(17)33-2/h3-6,9,12,16,20H,7-8,10-11,13-14H2,1-2H3,(H,30,31)/t20-/m1/s1
• InChIKey: MTVZPJWJZQWXKL-HXUWFJFHSA-N
• XLogP: 3.99
• TPSA: 125.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

The IUPAC name of 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid (CID 146271249) is 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid is COc1ccccc1[C@@H](Cn1nc(CC(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

The InChIKey is MTVZPJWJZQWXKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-15-22-23(32)18(13-21(30)31)28-29(26(22)37-24(15)25-27-9-12-35-25)14-20(36-16-7-10-34-11-8-16)17-5-3-4-6-19(17)33-2/h3-6,9,12,16,20H,7-8,10-11,13-14H2,1-2H3,(H,30,31)/t20-/m1/s1.

What are the key properties of 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid has a molecular weight of 525.58 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 146271249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).