5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid

C15H13NO5S — CID 167942849

About 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid

5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 167942849) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 167942849
• Molecular Formula: C15H13NO5S
• Molecular Weight: 319.34 g/mol
• Exact Mass: 319.05
• IUPAC Name: 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: Cc1c(C(=O)Nc2cc(C(=O)O)cs2)oc2c1C(=O)CCC2
• InChI: InChI=1S/C15H13NO5S/c1-7-12-9(17)3-2-4-10(12)21-13(7)14(18)16-11-5-8(6-22-11)15(19)20/h5-6H,2-4H2,1H3,(H,16,18)(H,19,20)
• InChIKey: NFQKQMNIFJXXRI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.34
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 167942849) is 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1c(C(=O)Nc2cc(C(=O)O)cs2)oc2c1C(=O)CCC2.

What is the InChIKey of 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is NFQKQMNIFJXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-7-12-9(17)3-2-4-10(12)21-13(7)14(18)16-11-5-8(6-22-11)15(19)20/h5-6H,2-4H2,1H3,(H,16,18)(H,19,20).

What are the key properties of 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 167942849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).