bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid

C179H111F2N11O32S12 — CID 158110204

About bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid

bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid (PubChem CID 158110204) has the molecular formula C179H111F2N11O32S12 and a molecular weight of 3350.70 g/mol. Its IUPAC name is bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid
• PubChem CID: 158110204
• Molecular Formula: C179H111F2N11O32S12
• Molecular Weight: 3350.70 g/mol
• Exact Mass: 3347.40
• IUPAC Name: bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid
• SMILES: Cn1ccc2cc(-c3scc(CC(=O)c4cc5ccccc5o4)c3C(=O)O)ccc21.O=C(Cc1csc(-c2c[nH]c3ccccc23)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2cc3ccccc3s2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3nccn3c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3scnc3c2)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2nc3ccccc3s2)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2nc3ccccc3s2)c1C(=O)O)c1cc2ccccc2o1
• InChI: InChI=1S/C24H17NO4S.C23H14F2N2O4S.C23H15NO4S.4C22H13NO4S2.C21H13N3O4S/c1-25-9-8-14-10-16(6-7-18(14)25)23-22(24(27)28)17(13-30-23)11-19(26)21-12-15-4-2-3-5-20(15)29-21;24-23(25)27-15-7-3-2-6-14(15)26-21(27)20-19(22(29)30)13(11-32-20)9-16(28)18-10-12-5-1-4-8-17(12)31-18;25-18(20-10-13-5-1-4-8-19(13)28-20)9-14-12-29-22(21(14)23(26)27)16-11-24-17-7-3-2-6-15(16)17;24-15(21-23-14-6-2-3-7-16(14)27-21)9-13-11-28-20(19(13)22(25)26)18-10-12-5-1-4-8-17(12)29-18;2*24-15(17-10-12-5-1-3-7-16(12)27-17)9-13-11-28-20(19(13)22(25)26)21-23-14-6-2-4-8-18(14)29-21;24-16(18-9-12-3-1-2-4-17(12)27-18)8-14-10-28-21(20(14)22(25)26)13-5-6-19-15(7-13)23-11-29-19;25-15(20-23-14-3-1-2-4-16(14)28-20)9-13-11-29-19(18(13)21(26)27)12-5-6-17-22-7-8-24(17)10-12/h2-10,12-13H,11H2,1H3,(H,27,28);1-8,10-11,23H,9H2,(H,29,30);1-8,10-12,24H,9H2,(H,26,27);3*1-8,10-11H,9H2,(H,25,26);1-7,9-11H,8H2,(H,25,26);1-8,10-11H,9H2,(H,26,27)
• InChIKey: FQIJRCYFZQODJF-UHFFFAOYSA-N
• XLogP: 45.48
• TPSA: 660.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 41
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3350.70
LogP ≤ 5	45.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid?

The IUPAC name of bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid (CID 158110204) is bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid.

What is the SMILES notation for bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid?

The canonical SMILES for bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid is Cn1ccc2cc(-c3scc(CC(=O)c4cc5ccccc5o4)c3C(=O)O)ccc21.O=C(Cc1csc(-c2c[nH]c3ccccc23)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2cc3ccccc3s2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3nccn3c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3scnc3c2)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2nc3ccccc3s2)c1C(=O)O)c1cc2ccccc2o1.O=C(Cc1csc(-c2nc3ccccc3s2)c1C(=O)O)c1cc2ccccc2o1.

What is the InChIKey of bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid?

The InChIKey is FQIJRCYFZQODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4S.C23H14F2N2O4S.C23H15NO4S.4C22H13NO4S2.C21H13N3O4S/c1-25-9-8-14-10-16(6-7-18(14)25)23-22(24(27)28)17(13-30-23)11-19(26)21-12-15-4-2-3-5-20(15)29-21;24-23(25)27-15-7-3-2-6-14(15)26-21(27)20-19(22(29)30)13(11-32-20)9-16(28)18-10-12-5-1-4-8-17(12)31-18;25-18(20-10-13-5-1-4-8-19(13)28-20)9-14-12-29-22(21(14)23(26)27)16-11-24-17-7-3-2-6-15(16)17;24-15(21-23-14-6-2-3-7-16(14)27-21)9-13-11-28-20(19(13)22(25)26)18-10-12-5-1-4-8-17(12)29-18;2*24-15(17-10-12-5-1-3-7-16(12)27-17)9-13-11-28-20(19(13)22(25)26)21-23-14-6-2-4-8-18(14)29-21;24-16(18-9-12-3-1-2-4-17(12)27-18)8-14-10-28-21(20(14)22(25)26)13-5-6-19-15(7-13)23-11-29-19;25-15(20-23-14-3-1-2-4-16(14)28-20)9-13-11-29-19(18(13)21(26)27)12-5-6-17-22-7-8-24(17)10-12/h2-10,12-13H,11H2,1H3,(H,27,28);1-8,10-11,23H,9H2,(H,29,30);1-8,10-12,24H,9H2,(H,26,27);3*1-8,10-11H,9H2,(H,25,26);1-7,9-11H,8H2,(H,25,26);1-8,10-11H,9H2,(H,26,27).

What are the key properties of bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid?

bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid has a molecular weight of 3350.70 g/mol, XLogP of 45.48, 41 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-2-yl)thiophene-3-carboxylic acid);4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1,3-benzothiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(1-methylindol-5-yl)thiophene-3-carboxylic acid;2-(1-benzothiophen-2-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-imidazo[1,2-a]pyridin-6-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 158110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).