2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid

C32H34N2O6S — CID 91143597

About 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid

2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid (PubChem CID 91143597) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid
• PubChem CID: 91143597
• Molecular Formula: C32H34N2O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.21
• IUPAC Name: 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid
• SMILES: CCOC(=O)C(C)(C)c1cn(Cc2ccc3oc(-c4nc(C(C)(C)C)cs4)cc3c2)c2ccc(OCC(=O)O)cc12
• InChI: InChI=1S/C32H34N2O6S/c1-7-38-30(37)32(5,6)23-16-34(24-10-9-21(14-22(23)24)39-17-28(35)36)15-19-8-11-25-20(12-19)13-26(40-25)29-33-27(18-41-29)31(2,3)4/h8-14,16,18H,7,15,17H2,1-6H3,(H,35,36)
• InChIKey: YGQJITCDVNBTEB-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid?

The IUPAC name of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid (CID 91143597) is 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid is CCOC(=O)C(C)(C)c1cn(Cc2ccc3oc(-c4nc(C(C)(C)C)cs4)cc3c2)c2ccc(OCC(=O)O)cc12.

What is the InChIKey of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid?

The InChIKey is YGQJITCDVNBTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6S/c1-7-38-30(37)32(5,6)23-16-34(24-10-9-21(14-22(23)24)39-17-28(35)36)15-19-8-11-25-20(12-19)13-26(40-25)29-33-27(18-41-29)31(2,3)4/h8-14,16,18H,7,15,17H2,1-6H3,(H,35,36).

What are the key properties of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid?

2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid has a molecular weight of 574.70 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid is sourced from PubChem (CID 91143597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).