2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid

C27H19N3O8S — CID 57196016

About 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid (PubChem CID 57196016) has the molecular formula C27H19N3O8S and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid
• PubChem CID: 57196016
• Molecular Formula: C27H19N3O8S
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.09
• IUPAC Name: 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid
• SMILES: COc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3c2oc2ccccc23)c(OCC(=O)O)c1
• InChI: InChI=1S/C27H19N3O8S/c1-35-15-7-8-16(21(11-15)36-13-22(31)32)23-25-24(17-4-2-3-5-20(17)37-25)30(26(23)38-27(33)34)12-14-6-9-18-19(10-14)29-39-28-18/h2-11H,12-13H2,1H3,(H,31,32)(H,33,34)
• InChIKey: XBWBOLGCYSNDGK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid (CID 57196016) is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid is COc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3c2oc2ccccc23)c(OCC(=O)O)c1.

What is the InChIKey of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid?

The InChIKey is XBWBOLGCYSNDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O8S/c1-35-15-7-8-16(21(11-15)36-13-22(31)32)23-25-24(17-4-2-3-5-20(17)37-25)30(26(23)38-27(33)34)12-14-6-9-18-19(10-14)29-39-28-18/h2-11H,12-13H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid?

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid has a molecular weight of 545.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 57196016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).