2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid

C21H13N3O5S2 — CID 67224641

About 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid (PubChem CID 67224641) has the molecular formula C21H13N3O5S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
• PubChem CID: 67224641
• Molecular Formula: C21H13N3O5S2
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.03
• IUPAC Name: 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
• SMILES: COc1cccc2cc(-c3csc(NC(=O)c4ccc5snnc5c4)c3C(=O)O)oc12
• InChI: InChI=1S/C21H13N3O5S2/c1-28-14-4-2-3-10-8-15(29-18(10)14)12-9-30-20(17(12)21(26)27)22-19(25)11-5-6-16-13(7-11)23-24-31-16/h2-9H,1H3,(H,22,25)(H,26,27)
• InChIKey: UKQRLWNLVDOBAQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid (CID 67224641) is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid is COc1cccc2cc(-c3csc(NC(=O)c4ccc5snnc5c4)c3C(=O)O)oc12.

What is the InChIKey of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The InChIKey is UKQRLWNLVDOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O5S2/c1-28-14-4-2-3-10-8-15(29-18(10)14)12-9-30-20(17(12)21(26)27)22-19(25)11-5-6-16-13(7-11)23-24-31-16/h2-9H,1H3,(H,22,25)(H,26,27).

What are the key properties of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 67224641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).