2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid

C29H32N2O7S — CID 121286723

About 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid

2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid (PubChem CID 121286723) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
• PubChem CID: 121286723
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1[C@H](Cc1cn(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
• InChI: InChI=1S/C29H32N2O7S/c1-17-23-25(39-24(17)26-30-11-14-37-26)18(16-31(27(23)32)29(2,3)28(33)34)15-22(38-19-9-12-36-13-10-19)20-7-5-6-8-21(20)35-4/h5-8,11,14,16,19,22H,9-10,12-13,15H2,1-4H3,(H,33,34)/t22-/m0/s1
• InChIKey: BLDLQAWQTHHUKG-QFIPXVFZSA-N
• XLogP: 5.33
• TPSA: 113.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid (CID 121286723) is 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](Cc1cn(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.

What is the InChIKey of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?

The InChIKey is BLDLQAWQTHHUKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-17-23-25(39-24(17)26-30-11-14-37-26)18(16-31(27(23)32)29(2,3)28(33)34)15-22(38-19-9-12-36-13-10-19)20-7-5-6-8-21(20)35-4/h5-8,11,14,16,19,22H,9-10,12-13,15H2,1-4H3,(H,33,34)/t22-/m0/s1.

What are the key properties of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?

2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid has a molecular weight of 552.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121286723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).