4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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

C172H112ClF16N11O34S8 — CID 162132523

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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
SMILESCN(C)C(=O)c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.CN(C)c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.COc1cc(C(F)(F)F)ccc1-c1scc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1cc(C(F)(F)F)ccc1-c1scc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C23H18N2O5S.C22H14F3NO5S.C22H14F3NO4S.C22H15F2NO4S.C22H18N2O4S.C21H11F4NO4S.C21H12F3NO4S.C19H10ClFN2O4S/c1-25(2)22(27)14-9-7-13(8-10-14)20-19(23(28)29)15(12-31-20)11-17(26)21-24-16-5-3-4-6-18(16)30-21;1-30-17-9-12(22(23,24)25)6-7-13(17)19-18(21(28)29)11(10-32-19)8-15(27)20-26-14-4-2-3-5-16(14)31-20;1-11-8-13(22(23,24)25)6-7-14(11)19-18(21(28)29)12(10-31-19)9-16(27)20-26-15-4-2-3-5-17(15)30-20;1-10-3-6-14-16(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;1-24(2)15-9-7-13(8-10-15)20-19(22(26)27)14(12-29-20)11-17(25)21-23-16-5-3-4-6-18(16)28-21;22-13-8-11(21(23,24)25)5-6-12(13)18-17(20(28)29)10(9-31-18)7-15(27)19-26-14-3-1-2-4-16(14)30-19;22-21(23,24)13-7-5-11(6-8-13)18-17(20(27)28)12(10-30-18)9-15(26)19-25-14-3-1-2-4-16(14)29-19;20-10-6-4-9(5-7-10)16-14(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-11(21)15(12)27-18/h3-10,12H,11H2,1-2H3,(H,28,29);2-7,9-10H,8H2,1H3,(H,28,29);2-8,10H,9H2,1H3,(H,28,29);3-7,9H,8H2,1-2H3,(H,27,28);3-10,12H,11H2,1-2H3,(H,26,27);1-6,8-9H,7H2,(H,28,29);1-8,10H,9H2,(H,27,28);1-8H,(H,22,24)(H,25,26)
InChIKeyZIVSQHDEFASIJG-UHFFFAOYSA-N
MW3472.79 g/mol
LogP43.25
Rot. Bonds42

About 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 162132523) has the molecular formula C172H112ClF16N11O34S8 and a molecular weight of 3472.79 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 CID162132523
Molecular FormulaC172H112ClF16N11O34S8
Molecular Weight3472.79 g/mol
Exact Mass3469.46
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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
SMILESCN(C)C(=O)c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.CN(C)c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.COc1cc(C(F)(F)F)ccc1-c1scc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1cc(C(F)(F)F)ccc1-c1scc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C23H18N2O5S.C22H14F3NO5S.C22H14F3NO4S.C22H15F2NO4S.C22H18N2O4S.C21H11F4NO4S.C21H12F3NO4S.C19H10ClFN2O4S/c1-25(2)22(27)14-9-7-13(8-10-14)20-19(23(28)29)15(12-31-20)11-17(26)21-24-16-5-3-4-6-18(16)30-21;1-30-17-9-12(22(23,24)25)6-7-13(17)19-18(21(28)29)11(10-32-19)8-15(27)20-26-14-4-2-3-5-16(14)31-20;1-11-8-13(22(23,24)25)6-7-14(11)19-18(21(28)29)12(10-31-19)9-16(27)20-26-15-4-2-3-5-17(15)30-20;1-10-3-6-14-16(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;1-24(2)15-9-7-13(8-10-15)20-19(22(26)27)14(12-29-20)11-17(25)21-23-16-5-3-4-6-18(16)28-21;22-13-8-11(21(23,24)25)5-6-12(13)18-17(20(28)29)10(9-31-18)7-15(27)19-26-14-3-1-2-4-16(14)30-19;22-21(23,24)13-7-5-11(6-8-13)18-17(20(27)28)12(10-30-18)9-15(26)19-25-14-3-1-2-4-16(14)29-19;20-10-6-4-9(5-7-10)16-14(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-11(21)15(12)27-18/h3-10,12H,11H2,1-2H3,(H,28,29);2-7,9-10H,8H2,1H3,(H,28,29);2-8,10H,9H2,1H3,(H,28,29);3-7,9H,8H2,1-2H3,(H,27,28);3-10,12H,11H2,1-2H3,(H,26,27);1-6,8-9H,7H2,(H,28,29);1-8,10H,9H2,(H,27,28);1-8H,(H,22,24)(H,25,26)
InChIKeyZIVSQHDEFASIJG-UHFFFAOYSA-N
XLogP43.25
TPSA688.01 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds42
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003472.79
LogP ≤ 543.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Analyze 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 162132523) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 CN(C)C(=O)c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.CN(C)c1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.COc1cc(C(F)(F)F)ccc1-c1scc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1cc(C(F)(F)F)ccc1-c1scc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 ZIVSQHDEFASIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S.C22H14F3NO5S.C22H14F3NO4S.C22H15F2NO4S.C22H18N2O4S.C21H11F4NO4S.C21H12F3NO4S.C19H10ClFN2O4S/c1-25(2)22(27)14-9-7-13(8-10-14)20-19(23(28)29)15(12-31-20)11-17(26)21-24-16-5-3-4-6-18(16)30-21;1-30-17-9-12(22(23,24)25)6-7-13(17)19-18(21(28)29)11(10-32-19)8-15(27)20-26-14-4-2-3-5-16(14)31-20;1-11-8-13(22(23,24)25)6-7-14(11)19-18(21(28)29)12(10-31-19)9-16(27)20-26-15-4-2-3-5-17(15)30-20;1-10-3-6-14-16(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;1-24(2)15-9-7-13(8-10-15)20-19(22(26)27)14(12-29-20)11-17(25)21-23-16-5-3-4-6-18(16)28-21;22-13-8-11(21(23,24)25)5-6-12(13)18-17(20(28)29)10(9-31-18)7-15(27)19-26-14-3-1-2-4-16(14)30-19;22-21(23,24)13-7-5-11(6-8-13)18-17(20(27)28)12(10-30-18)9-15(26)19-25-14-3-1-2-4-16(14)29-19;20-10-6-4-9(5-7-10)16-14(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-11(21)15(12)27-18/h3-10,12H,11H2,1-2H3,(H,28,29);2-7,9-10H,8H2,1H3,(H,28,29);2-8,10H,9H2,1H3,(H,28,29);3-7,9H,8H2,1-2H3,(H,27,28);3-10,12H,11H2,1-2H3,(H,26,27);1-6,8-9H,7H2,(H,28,29);1-8,10H,9H2,(H,27,28);1-8H,(H,22,24)(H,25,26).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 3472.79 g/mol, XLogP of 43.25, 42 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(dimethylcarbamoyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]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 162132523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).