4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C126H76BrF7N10O27S6 — CID 157453573

About 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 157453573) has the molecular formula C126H76BrF7N10O27S6 and a molecular weight of 2567.33 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• PubChem CID: 157453573
• Molecular Formula: C126H76BrF7N10O27S6
• Molecular Weight: 2567.33 g/mol
• Exact Mass: 2564.23
• IUPAC Name: 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• SMILES: Cc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1csc(/C=C/c2ccccc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(C)c1
• InChI: InChI=1S/C22H15F2NO4S.C22H14N2O4S.C22H15NO4S.C21H12N2O6S.C20H11F3N2O5S.C19H9BrF2N2O4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-12-9-30-20(17(12)22(27)28)13-5-4-11(2)18(23)19(13)24;1-12-9-14(23-2)7-8-15(12)20-19(22(26)27)13(11-29-20)10-17(25)21-24-16-5-3-4-6-18(16)28-21;24-17(21-23-16-8-4-5-9-18(16)27-21)12-15-13-28-19(20(15)22(25)26)11-10-14-6-2-1-3-7-14;24-13-6-3-4-10-8-15(28-17(10)13)18-16(21(26)27)12(9-30-18)22-19(25)20-23-11-5-1-2-7-14(11)29-20;21-20(22,23)30-11-7-5-10(6-8-11)16-15(19(27)28)13(9-31-16)24-17(26)18-25-12-3-1-2-4-14(12)29-18;20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h3-7,9H,8H2,1-2H3,(H,27,28);3-9,11H,10H2,1H3,(H,26,27);1-11,13H,12H2,(H,25,26);1-9,24H,(H,22,25)(H,26,27);1-9H,(H,24,26)(H,27,28);1-7H,(H,23,25)(H,26,27)/b;;11-10+
• InChIKey: BTBUPKUFBVACDW-KJUJDHFMSA-N
• XLogP: 32.21
• TPSA: 565.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2567.33
LogP ≤ 5	32.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 157453573) is 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1csc(/C=C/c2ccccc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(C)c1.

What is the InChIKey of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The InChIKey is BTBUPKUFBVACDW-KJUJDHFMSA-N. The full InChI is InChI=1S/C22H15F2NO4S.C22H14N2O4S.C22H15NO4S.C21H12N2O6S.C20H11F3N2O5S.C19H9BrF2N2O4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-12-9-30-20(17(12)22(27)28)13-5-4-11(2)18(23)19(13)24;1-12-9-14(23-2)7-8-15(12)20-19(22(26)27)13(11-29-20)10-17(25)21-24-16-5-3-4-6-18(16)28-21;24-17(21-23-16-8-4-5-9-18(16)27-21)12-15-13-28-19(20(15)22(25)26)11-10-14-6-2-1-3-7-14;24-13-6-3-4-10-8-15(28-17(10)13)18-16(21(26)27)12(9-30-18)22-19(25)20-23-11-5-1-2-7-14(11)29-20;21-20(22,23)30-11-7-5-10(6-8-11)16-15(19(27)28)13(9-31-16)24-17(26)18-25-12-3-1-2-4-14(12)29-18;20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h3-7,9H,8H2,1-2H3,(H,27,28);3-9,11H,10H2,1H3,(H,26,27);1-11,13H,12H2,(H,25,26);1-9,24H,(H,22,25)(H,26,27);1-9H,(H,24,26)(H,27,28);1-7H,(H,23,25)(H,26,27)/b;;11-10+;;;.

What are the key properties of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 2567.33 g/mol, XLogP of 32.21, 29 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 157453573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).