2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid

C118H62BrCl4F5N12O26S6 — CID 162014628

About 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid

2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid (PubChem CID 162014628) has the molecular formula C118H62BrCl4F5N12O26S6 and a molecular weight of 2572.96 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
• PubChem CID: 162014628
• Molecular Formula: C118H62BrCl4F5N12O26S6
• Molecular Weight: 2572.96 g/mol
• Exact Mass: 2568.01
• IUPAC Name: 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
• SMILES: N#Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc12.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ncoc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2cccc(F)c2o1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2cccc(F)c2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cc(F)cc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2o1
• InChI: InChI=1S/C21H11FN2O6S.C20H10ClN3O4S.C20H12ClNO4S.C19H10BrFN2O4S.C19H9ClF2N2O4S.C19H10ClFN2O4S/c22-11-4-2-5-12-17(11)30-19(23-12)18(26)24-20-15(21(27)28)10(8-31-20)14-7-9-3-1-6-13(25)16(9)29-14;21-12-6-4-10(5-7-12)13-9-29-19(15(13)20(26)27)24-17(25)18-23-14-3-1-2-11(8-22)16(14)28-18;21-13-4-1-11(2-5-13)14-9-27-18(19(14)20(24)25)8-16(23)12-3-6-15-17(7-12)26-10-22-15;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17;20-9-3-1-8(2-4-9)11-7-29-18(14(11)19(26)27)24-16(25)17-23-15-12(22)5-10(21)6-13(15)28-17;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-15-12(21)2-1-3-13(15)27-17/h1-8,25H,(H,24,26)(H,27,28);1-7,9H,(H,24,25)(H,26,27);1-7,9-10H,8H2,(H,24,25);1-8H,(H,23,24)(H,25,26);1-7H,(H,24,25)(H,26,27);1-8H,(H,23,24)(H,25,26)
• InChIKey: YTXZWHXJHVMSQE-UHFFFAOYSA-N
• XLogP: 31.61
• TPSA: 599.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.96
LogP ≤ 5	31.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The IUPAC name of 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid (CID 162014628) is 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid is N#Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc12.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ncoc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2cccc(F)c2o1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2cccc(F)c2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cc(F)cc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2o1.

What is the InChIKey of 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

The InChIKey is YTXZWHXJHVMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FN2O6S.C20H10ClN3O4S.C20H12ClNO4S.C19H10BrFN2O4S.C19H9ClF2N2O4S.C19H10ClFN2O4S/c22-11-4-2-5-12-17(11)30-19(23-12)18(26)24-20-15(21(27)28)10(8-31-20)14-7-9-3-1-6-13(25)16(9)29-14;21-12-6-4-10(5-7-12)13-9-29-19(15(13)20(26)27)24-17(25)18-23-14-3-1-2-11(8-22)16(14)28-18;21-13-4-1-11(2-5-13)14-9-27-18(19(14)20(24)25)8-16(23)12-3-6-15-17(7-12)26-10-22-15;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17;20-9-3-1-8(2-4-9)11-7-29-18(14(11)19(26)27)24-16(25)17-23-15-12(22)5-10(21)6-13(15)28-17;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-15-12(21)2-1-3-13(15)27-17/h1-8,25H,(H,24,26)(H,27,28);1-7,9H,(H,24,25)(H,26,27);1-7,9-10H,8H2,(H,24,25);1-8H,(H,23,24)(H,25,26);1-7H,(H,24,25)(H,26,27);1-8H,(H,23,24)(H,25,26).

What are the key properties of 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid?

2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid has a molecular weight of 2572.96 g/mol, XLogP of 31.61, 25 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzoxazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 162014628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).