2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid

C22H13NO7S — CID 59536011

About 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid

2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid (PubChem CID 59536011) has the molecular formula C22H13NO7S and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
• PubChem CID: 59536011
• Molecular Formula: C22H13NO7S
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.04
• IUPAC Name: 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
• SMILES: O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1cc2cccc(O)c2o1
• InChI: InChI=1S/C22H13NO7S/c24-13-5-1-3-10-7-15(29-18(10)13)12-9-31-21(17(12)22(27)28)23-20(26)16-8-11-4-2-6-14(25)19(11)30-16/h1-9,24-25H,(H,23,26)(H,27,28)
• InChIKey: RTQXWWZLCDYZNQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 133.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The IUPAC name of 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid (CID 59536011) is 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1cc2cccc(O)c2o1.

What is the InChIKey of 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The InChIKey is RTQXWWZLCDYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO7S/c24-13-5-1-3-10-7-15(29-18(10)13)12-9-31-21(17(12)22(27)28)23-20(26)16-8-11-4-2-6-14(25)19(11)30-16/h1-9,24-25H,(H,23,26)(H,27,28).

What are the key properties of 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).