2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid

C42H25F6N3O9S2 — CID 87307939

About 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid

2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 87307939) has the molecular formula C42H25F6N3O9S2 and a molecular weight of 893.80 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 87307939
• Molecular Formula: C42H25F6N3O9S2
• Molecular Weight: 893.80 g/mol
• Exact Mass: 893.09
• IUPAC Name: 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: COc1ccc2oc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)cc2c1.Cc1ccc(-c2csc(NC(=O)c3nc4cc(F)c(F)cc4o3)c2C(=O)O)c(F)c1F
• InChI: InChI=1S/C22H15F2NO5S.C20H10F4N2O4S/c1-10-3-5-13(19(24)18(10)23)14-9-31-21(17(14)22(27)28)25-20(26)16-8-11-7-12(29-2)4-6-15(11)30-16;1-7-2-3-8(16(24)15(7)23)9-6-31-19(14(9)20(28)29)26-17(27)18-25-12-4-10(21)11(22)5-13(12)30-18/h3-9H,1-2H3,(H,25,26)(H,27,28);2-6H,1H3,(H,26,27)(H,28,29)
• InChIKey: NMJDQMLRDKYQCF-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 181.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.80
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 87307939) is 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1ccc2oc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)cc2c1.Cc1ccc(-c2csc(NC(=O)c3nc4cc(F)c(F)cc4o3)c2C(=O)O)c(F)c1F.

What is the InChIKey of 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is NMJDQMLRDKYQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO5S.C20H10F4N2O4S/c1-10-3-5-13(19(24)18(10)23)14-9-31-21(17(14)22(27)28)25-20(26)16-8-11-7-12(29-2)4-6-15(11)30-16;1-7-2-3-8(16(24)15(7)23)9-6-31-19(14(9)20(28)29)26-17(27)18-25-12-4-10(21)11(22)5-13(12)30-18/h3-9H,1-2H3,(H,25,26)(H,27,28);2-6H,1H3,(H,26,27)(H,28,29).

What are the key properties of 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?

2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 893.80 g/mol, XLogP of 11.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87307939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).